Michael J Mehl

Bio

RESEARCH FIELDS

 Computational Materials Science:

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• Density Functional Theory
• Crystal Structure of Inorganic Materials
• Superconducting Materials
• Tight-Binding Models

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Current Research Interests:

Computational Materials Science, Crystallography of Inorganic Materials, BCS High Temperature Superconductors

Education

• Ph.D. Indiana University at Bloomington, 1980

Positions

• Assistant Research Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science

Publications

• Eckert H, Divilov S, Mehl MJ, Hicks D, Zettel AC, Esters M, et al. The AFLOW library of crystallographic prototypes: Part 4. Computational Materials Science. 2024 May 1;240.
• Papaconstantopoulos DA, Mehl MJ, Chronis AG, Sigalas MM. Tight-binding method in electronic structure. In: Encyclopedia of Condensed Matter Physics. 2024. p. V1:732-V1:755.
• Divilov S, Eckert H, Hicks D, Oses C, Toher C, Friedrich R, et al. Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery. Nature. 2024 Jan;625(7993):66u201373.
• Papaconstantopoulos DA, Mehl MJ, Economou EN. High-temperature superconductivity in the Ca-Sc-H system. Physical Review B. 2023 Dec 1;108(22).
• Oses C, Esters M, Hicks D, Divilov S, Eckert H, Friedrich R, et al. aflow++: A C++ framework for autonomous materials design. Computational Materials Science. 2023 Jan 25;217.
• Esters M, Oses C, Divilov S, Eckert H, Friedrich R, Hicks D, et al. aflow.org: A web ecosystem of databases, software and tools. Computational Materials Science. 2023 Jan 5;216.
• Hicks D, Toher C, Ford DC, Rose F, Santo CD, Levy O, et al. AFLOW-XtalFinder: a reliable choice to identify crystalline prototype. npj Computational Materials. 2021 Dec 1;7(1).
• Hicks D, Mehl MJ, Esters M, Oses C, Levy O, Hart GLW, et al. The AFLOW Library of Crystallographic Prototypes: Part 3. Computational Materials Science. 2021 Nov 1;199.
• Esters M, Oses C, Hicks D, Mehl MJ, Jahnu00e1tek M, Hossain MD, et al. Settling the matter of the role of vibrations in the stability of high-entropy carbides. Nature communications. 2021 Sep;12(1):5747.
• Mehl MJ, Ronquillo M, Hicks D, Esters M, Oses C, Friedrich R, et al. Tin-pest problem as a test of density functionals using high-throughput calculations. Physical Review Materials. 2021 Aug 1;5(8).
• Friedrich R, Esters M, Oses C, Ki S, Brenner MJ, Hicks D, et al. Automated coordination corrected enthalpies with AFLOW-CCE. Physical Review Materials. 2021 Apr 1;5(4).
• Chang PH, Silayi S, Papaconstantopoulos DA, Mehl MJ. Pressure-induced high-temperature superconductivity in hypothetical H3X (X=As, Se, Br, Sb, Te and I) in the H3S structure with Im3u00afm symmetry. Journal of Physics and Chemistry of Solids. 2020 Apr 1;139.
• Papaconstantopoulos DA, Mehl MJ, Chang PH. High-temperature superconductivity in LaH10. Physical Review B. 2020 Feb 1;101(6).
• Mehl MJ. A Brief History of Strukturbericht Symbols and Other Crystallographic Classification Schemes. In: Journal of Physics: Conference Series. 2019.
• Finkenstadt D, Mehl MJ, Pederson MR, Richardson SL. Theoretical studies of the vibrational properties of octahedrane (C₁₂H₁₂): A polyhedral caged hydrocarbon molecule. The Journal of chemical physics. 2019 Jun;150(21):214304.
• Hicks D, Mehl MJ, Gossett E, Toher C, Levy O, Hanson RM, et al. The AFLOW Library of Crystallographic Prototypes: Part 2. Computational Materials Science. 2019 Apr 15;161:S1u20131011.
• Oses C, Gossett E, Hicks D, Rose F, Mehl MJ, Perim E, et al. AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis. Journal of chemical information and modeling. 2018 Dec;58(12):2477u201390.
• Hicks D, Oses C, Gossett E, Gomez G, Taylor RH, Toher C, et al. AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals. Acta crystallographica Section A, Foundations and advances. 2018 May;74(Pt 3):184u2013203.
• Silayi S, Papaconstantopoulos DA, Mehl MJ. A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au. Computational Materials Science. 2018 Apr 15;146:278u201386.
• Papaconstantopoulos DA, Mehl MJ, Liu H. Stability and high-temperature superconductivity in hydrogenated chlorine. Quantum Studies: Mathematics and Foundations. 2018 Apr 1;5(1):23u201333.
• Becker MA, Vaxenburg R, Nedelcu G, Sercel PC, Shabaev A, Mehl MJ, et al. Bright triplet excitons in caesium lead halide perovskites. Nature. 2018 Jan;553(7687):189u201393.
• Yamaguchi H, Liu F, DeFazio J, Narvaez Villarrubia CW, Finkenstadt D, Shabaev A, et al. Active bialkali photocathodes on free-standing graphene substrates. npj 2D Materials and Applications. 2017 Dec 1;1(1).
• Mehl MJ, Hicks D, Toher C, Levy O, Hanson RM, Hart G, et al. The AFLOW Library of Crystallographic Prototypes: Part 1. Computational Materials Science. 2017 Aug 1;136:S1u2013828.
• Fan F, Papaconstantopoulos DA, Mehl MJ, Klein BM. High-temperature superconductivity at high pressures for H3SixP1u2212x, H3PxS1u2212x, and H3ClxS1u2212x. Journal of Physics and Chemistry of Solids. 2016 Dec 1;99:105u201310.
• Calderon CE, Plata JJ, Toher C, Oses C, Levy O, Fornari M, et al. The AFLOW standard for high-throughput materials science calculations. Computational Materials Science. 2015 Oct 1;108:233u20138.
• Shabaev A, Mehl MJ, Efros AL. Energy band structure of CuInS2 and optical spectra of CuInS2 nanocrystals. Physical Review B - Condensed Matter and Materials Physics. 2015 Jul 27;92(3).
• Mehl MJ, Finkenstadt D, Dane C, Hart GLW, Curtarolo S. Finding the stable structures of N1-xWx with an ab initio high-throughput approach. Physical Review B - Condensed Matter and Materials Physics. 2015 May 26;91(18).
• Papaconstantopoulos DA, Klein BM, Mehl MJ, Pickett WE. Cubic H3S around 200 GPa: An atomic hydrogen superconductor stabilized by sulfur. Physical Review B - Condensed Matter and Materials Physics. 2015 May 19;91(18).
• Bernstein N, Hellberg CS, Johannes MD, Mazin II, Mehl MJ. What superconducts in sulfur hydrides under pressure and why. Physical Review B - Condensed Matter and Materials Physics. 2015 Feb 27;91(6).
• Boyer LL, Mehl MJ. Reply to "comment on 'Application of partition density-functional theory to one-dimensional models' ". Physical Review A - Atomic, Molecular, and Optical Physics. 2014 Feb 12;89(2).
• Koufos AP, Papaconstantopoulos DA, Mehl MJ. First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity. Physical Review B - Condensed Matter and Materials Physics. 2014 Jan 31;89(3).
• McGrady JW, Papaconstantopoulos DA, Mehl MJ. Tight-Binding study of Boron structures. Journal of Physics and Chemistry of Solids. 2014 Jan 1;75(10):1106u201312.
• Shabaev A, Hoang K, Papaconstantopoulos DA, Mehl MJ, Kioussis N. Tight-binding studies of bulk properties and hydrogen vacancies in KBH 4. Computational Materials Science. 2013 Aug 20;79:888u201395.
• Nepal N, Mahadik NA, Nyakiti LO, Qadri SB, Mehl MJ, Hite JK, et al. Epitaxial growth of cubic and hexagonal InN thin films via plasma-assisted atomic layer epitaxy. Crystal Growth and Design. 2013 Apr 3;13(4):1485u201390.
• Sha XW, Economou EN, Papaconstantopoulos DA, Pederson MR, Mehl MJ, Kafesaki M. Possible molecular bottom-up approach to optical metamaterials. Physical Review B - Condensed Matter and Materials Physics. 2012 Sep 4;86(11).
• Boyer LL, Mehl MJ. Application of partition density-functional theory to one-dimensional models. Physical Review A - Atomic, Molecular, and Optical Physics. 2012 Jul 16;86(1).
• Curtarolo S, Setyawan W, Hart GLW, Jahnatek M, Chepulskii RV, Taylor RH, et al. AFLOW: An automatic framework for high-throughput materials discovery. Computational Materials Science. 2012 Jun 1;58:218u201326.
• Sha XW, Papaconstantopoulos DA, Mehl MJ, Bernstein N. Tight-binding study of hcp Zn and Cd. Physical Review B - Condensed Matter and Materials Physics. 2011 Nov 28;84(18).
• Mehl MJ, Hart GLW, Curtarolo S. Density functional study of the L10-u03b1IrV transition in IrV and RhV. Journal of Alloys and Compounds. 2011 Jan 21;509(3):560u20137.
• Liu X, Feldman JL, Cahill DG, Yang HS, Crandall RS, Bernstein N, et al. Anomalously high thermal conductivity of amorphous silicon films prepared by hot-wire chemical vapor deposition. Chinese Journal of Physics. 2011 Jan 1;49(1):359u201368.
• Papaconstantopoulos DA, Mehl MJ, Johannes MD. Tight-binding Hamiltonian for LaOFeAs. Physical Review B - Condensed Matter and Materials Physics. 2010 Aug 4;82(5).
• Shabaev A, Papaconstantopoulos DA, Mehl MJ, Bernstein N. First-principles calculations and tight-binding molecular dynamics simulations of the palladium-hydrogen system. Physical Review B - Condensed Matter and Materials Physics. 2010 May 10;81(18).
• Lekka CE, Papaconstantopoulos DA, Mehl MJ, Finkenstadt D, Evangelakis G. Static and dynamic tight-binding simulations of the binary NbMo and CuZr alloys. Journal of Alloys and Compounds. 2009 Aug 26;483(1u20132):627u201331.
• Lekka CE, Bernstein N, Papaconstantopoulos DA, Mehl MJ. Properties of bcc metals by tight-binding total energy simulations. Materials Science and Engineering: B. 2009 Jun 25;163(1):8u201316.
• Liu X, Feldman JL, Cahill DG, Crandall RS, Bernstein N, Photiadis DM, et al. High thermal conductivity of a hydrogenated amorphous silicon film. Physical Review Letters. 2009 Jan 20;102(3).
• Finkenstadt D, Pennington G, Mehl MJ. A tight-binding Hamiltonian for band structure and carrier transport in graphene nanoribbons. In: Materials Research Society Symposium Proceedings. 2008. p. 18u201323.
• Nixon LW, Papaconstantopoulos DA, Mehl MJ. Electronic structure and superconducting properties of lanthanum. Physical Review B - Condensed Matter and Materials Physics. 2008 Dec 1;78(21).
• Boyer LL, Stokes HT, Ossowski MM, Mehl MJ. Self-consistent atomic deformation method for application of density functional theory. Physical Review B - Condensed Matter and Materials Physics. 2008 Jul 29;78(4).
• Mehl MJ, Finkenstadt D. Nearly metastable rhombohedral phases of bcc metals. Physical Review B - Condensed Matter and Materials Physics. 2008 Feb 14;77(5).
• Finkenstadt D, Pennington G, Mehl MJ. Erratum: From graphene to graphite: A general tight-binding approach for nanoribbon carrier transport (Physical Review B - Condensed Matter and Materials Physics (2007) 76, (121405)). Physical Review B - Condensed Matter and Materials Physics. 2008 Jan 14;77(4).
• Nixon LW, Papaconstantopoulos DA, Mehl MJ. Calculations of the superconducting properties of scandium under high pressure. Physical Review B - Condensed Matter and Materials Physics. 2007 Oct 23;76(13).
• Finkenstadt D, Pennington G, Mehl MJ. From graphene to graphite: A general tight-binding approach for nanoribbon carrier transport. Physical Review B - Condensed Matter and Materials Physics. 2007 Sep 27;76(12).
• Boyer LL, Mehl MJ, Finkenstadt D. Structural distortions in Al F3: A test for density-functional methods. Physical Review B - Condensed Matter and Materials Physics. 2007 Apr 30;75(13).
• Spanos G, Geltmacher AB, Lewis AC, Bingert JF, Mehl M, Papaconstantopoulos D, et al. A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling. Materials Science and Engineering: A. 2007 Apr 15;452u2013453:558u201368.
• Lei S, Papaconstantopoulos DA, Mehl MJ. Calculations of superconducting properties in yttrium and calcium under high pressure. Physical Review B - Condensed Matter and Materials Physics. 2007 Jan 31;75(2).
• Finkenstadt D, Bernstein N, Feldman JL, Mehl MJ, Papaconstantopoulos DA. Vibrational modes and diffusion of self-interstitial atoms in body-centered-cubic transition metals: A tight-binding molecular-dynamics study. Physical Review B - Condensed Matter and Materials Physics. 2006 Dec 5;74(18).
• Feldman JL, Bernstein N, Papaconstantopoulos DA, Mehl MJ. Erratum: Tight-binding study of structure and vibrations of amorphous silicon (Physical Review B. Condensed Matter and Materials Physics (2004) 70, (165201)). Physical Review B - Condensed Matter and Materials Physics. 2006 May 11;73(16).
• Grou00df A, Eichler A, Hafner J, Mehl MJ, Papaconstantopoulos DA. Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O 2 Pt(111). Journal of Chemical Physics. 2006 May 7;124(17).
• Richardson SL, Baruah T, Mehl MJ, Pederson MR. Cyclohexamantane (C26H30): First-principles DFT study of a novel diamondoid molecule. Diamond and Related Materials. 2006 Apr 1;15(4u20138):707u201310.
• Mishin Y, Mehl MJ, Papaconstantopoulos DA. Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations. Acta Materialia. 2005 Sep 1;53(15):4029u201341.
• Richardson SL, Baruah T, Mehl MJ, Pederson MR. Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: Cyclohexamantane (C26H30). Chemical Physics Letters. 2005 Feb 14;403(1u20133):83u20138.
• Bernstein N, Gotsis HJ, Papaconstantopoulos DA, Mehl MJ. Tight-binding calculations of the band structure and total energies of the various polytypes of silicon carbide. Physical Review B - Condensed Matter and Materials Physics. 2005 Feb 1;71(7).
• Gall K, Diao J, Dunn ML, Haftel M, Bernstein N, Mehl MJ. Tetragonal phase transformation in gold nanowires. Journal of Engineering Materials and Technology. 2005 Jan 1;127(4):417u201322.
• Papaconstantopoulos DA, Mehl MJ. Tight-Binding Method in Electronic Structure. In: Encyclopedia of Condensed Matter Physics, Six-Volume Set. 2005. p. V6-194-V6-206.
• Papaconstantopoulos DA, Mehl MJ. Tight-Binding Method in Electronic Structure. In: Encyclopedia of Condensed Matter Physics. 2005. p. 194u2013206.
• Feldman JL, Bernstein N, Papaconstantopoulos DA, Mehl MJ. Consequences of zero-point motion to the radial distribution function of amorphous silicon. In: Journal of Physics Condensed Matter. 2004.
• Lach-Hab M, Akdim B, Papaconstantopoulos DA, Mehl MJ, Bernstein N. Application of the NRL tight-binding method to the heavy elements Pb and Po. Journal of Physics and Chemistry of Solids. 2004 Nov 1;65(11):1837u201342.
• Johannes MD, Papaconstantopoulos DA, Singh DJ, Mehl MJ. A tight-binding investigation of the NaxCoO2 Fermi surface. Europhysics Letters. 2004 Nov 1;68(3):433u20139.
• Feldman JL, Bernstein N, Papaconstantopoulos DA, Mehl MJ. Tight-binding study of structure and vibrations of amorphous silicon [41]. Physical Review B - Condensed Matter and Materials Physics. 2004 Oct 1;70(16):1u20135.
• Mehl MJ, Aguayo A, Boyer LL, De Coss R. Absence of metastable states in strained monatomic cubic crystals. Physical Review B - Condensed Matter and Materials Physics. 2004 Jul 1;70(1).
• Duan CG, Mei WN, Liu J, Yin WG, Hardy JR, Smith RW, et al. Electronic properties of NaCdF3: A first-principles prediction. Physical Review B - Condensed Matter and Materials Physics. 2004 Jan 8;69(3).
• Gall K, Haftel M, Diao J, Dunnu2019 ML, Bernstein N, Mehl MJ. Stability and structural transition of gold nanowires under their own surface stresses. In: Materials Research Society Symposium Proceedings. 2004. p. 82u20138.
• Haftel MI, Bernstein N, Mehl MJ, Papaconstantopoulos DA. Interlayer surface relaxations and energies of fcc metal surfaces by a tight-binding method. Physical Review B - Condensed Matter and Materials Physics. 2004 Jan 1;70(12).
• Ossowski MM, Boyer LL, Mehl MJ, Pederson MR. Water molecule by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2003 Dec 11;68(24).
• Lekka CE, Bernstein N, Mehl MJ, Papaconstantopoulos DA. Electronic structure of the Cu 3 Au(1 1 1) surface. In: Applied Surface Science. 2003. p. 158u201366.
• Grou00df A, Eichler A, Hafner J, Mehl MJ, Papaconstantopoulos DA. Unified picture of the molecular adsorption process: O2/Pt(1 1 1). Surface Science. 2003 Aug 1;539(1u20133).
• Lekka CE, Mehl MJ, Bernstein N, Papaconstantopoulos DA. Tight-binding simulations of Nb surfaces and surface defects. Physical Review B - Condensed Matter and Materials Physics. 2003 Jul 1;68(3):354221u20138.
• Shi L, Papaconstantopoulos DA, Mehl MJ. Superconductivity in compressed potassium and rubidium. Solid State Communications. 2003 Jun 1;127(1):13u20135.
• Papaconstantopoulos DA, Mehl MJ. The Slater-Koster tight-binding method: A computationally efficient and accurate approach. Journal of Physics Condensed Matter. 2003 Mar 19;15(10).
• Ossowski MM, Boyer LL, Mehl MJ, Stokes HT. Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2002 Dec 1;66(22):2243021u20139.
• Mehl MJ, Papaconstantopoulos DA. Tight-binding study of high-pressure phase transitions in titanium: Alpha to omega and beyond. Europhysics Letters. 2002 Oct 1;60(2):248u201354.
• Boyer LL, Mehl MJ, Stokes HT. Calculation of polarization. Physical Review B - Condensed Matter and Materials Physics. 2002 Sep 1;66(9):921061u20133.
• Bernstein N, Mehl MJ, Papaconstantopoulos DA. Nonorthogonal tight-binding model for germanium. Physical Review B - Condensed Matter and Materials Physics. 2002 Aug 15;66(7):752121u20137521212.
• Bernstein N, Mehl MJ, Papaconstantopoulos DA, Papanicolaou NI, Bazant MZ, Kaxiras E. Erratum: Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model (Physical Review B (2000) 62 (4477)). Physical Review B - Condensed Matter and Materials Physics. 2002 Jun 15;65(24):2499021.
• Mishin Y, Mehl MJ, Papaconstantopoulos DA. Embedded-atom potential for B2-NiAl. Physical Review B - Condensed Matter and Materials Physics. 2002 Jun 1;65(22):2241141u201322411414.
• Papaconstantopoulos DA, Mehl MJ. First-principles study of superconductivity in high-pressure boron. Physical Review B - Condensed Matter and Materials Physics. 2002 May 1;65(17):1725101u20133.
• Gotsis HJ, Papaconstantopoulos DA, Mehl MJ. Tight-binding calculations of the band structure and total energies of the various phases of magnesium. Physical Review B - Condensed Matter and Materials Physics. 2002 Apr 1;65(13):1341011u20137.
• Yang SH, Mehl MJ, Papaconstantopoulos DA, Scott MB. Application of a tight-binding total-energy method for FeAl. Journal of Physics Condensed Matter. 2002 Mar 4;14(8):1895u2013902.
• Mazin II, Papaconstantopoulos DA, Mehl MJ. Superconductivity in compressed iron: Role of spin fluctuations. Physical Review B - Condensed Matter and Materials Physics. 2002 Mar 1;65(10):1005111u20134.
• Stokes HT, Sadate C, Hatch DM, Boyer LL, Mehl MJ. Analysis of the ferroelectric phase transition in BaAl2O4 by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2002 Feb 1;65(6):641051u20134.
• Stokes HT, Sadate C, Hatch DM, Boyer LL, Mehl MJ. Analysis of the ferroelectric phase transition in (formula presented) by group theoretical methods and first-principles calculations. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(6):1u20134.
• Lach-hab M, Papaconstantopoulos DA, Mehl MJ. Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe. Journal of Physics and Chemistry of Solids. 2002 Jan 1;63(5):833u201341.
• Akdim B, Papaconstantopoulos DA, Mehl MJ. Tight-binding description of the electronic structure and total energy of tin. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties. 2002 Jan 1;82(1):47u201361.
• Ossowski MM, Boyer LL, Mehl MJ, Stokes HT. Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;66(22):1u20139.
• Papaconstantopoulos DA, Mehl MJ. First-principles study of superconductivity in high-pressure boron. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(17):1u20133.
• Mazin II, Papaconstantopoulos DA, Mehl MJ. Superconductivity in compressed iron: Role of spin fluctuations. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(10):1u20134.
• Gotsis HJ, Papaconstantopoulos DA, Mehl MJ. Tight-binding calculations of the band structure and total energies of the various phases of magnesium. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(13):1u20137.
• Boyer LL, Mehl MJ, Stokes HT. Calculation of polarization. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;66(9):1u20133.
• Mishin Y, Mehl MJ, Papaconstantopoulos DA. Embedded-atom potential for (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(22):1u201314.
• Papaconstantopoulos DA, Mehl MJ. Precise tight-binding description of the band structure of MgB2. Physical Review B - Condensed Matter and Materials Physics. 2001 Nov 1;64(17):1725101u20134.
• Mehl MJ, Papaconstantopoulos DA, Singh DJ. Effects of C, Cu, and Be substitutions in superconducting MgB2. Physical Review B - Condensed Matter and Materials Physics. 2001 Oct 1;64(14):1405091u20134.
• Mehl MJ, Papaconstantopoulos DA, Mazin II, Bacalis NC, Pickett WE. Applications of the NRL tight-binding method to magnetic systems. Journal of Applied Physics. 2001 Jun 1;89(11 II):6880u20132.
• Kirchhoff F, Mehl MJ, Papanicolaou NI, Papaconstantopoulos DA, Khan FS. Dynamical properties of Au from tight-binding molecular-dynamics simulations. Physical Review B - Condensed Matter and Materials Physics. 2001 Apr 9;63(19).
• Bacalis NC, Papaconstantopoulos DA, Mehl MJ, Lach-Hab M. Transferable tight-binding parameters for ferromagnetic and paramagnetic iron. Physica B: Condensed Matter. 2001 Feb 1;296(1u20133):125u20138.
• Papaconstantopoulos DA, Lach-Hab M, Mehl MJ. Tight-binding Hamiltonians for realistic electronic structure calculations. Physica B: Condensed Matter. 2001 Feb 1;296(1u20133):129u201337.
• Farkas D, Mehl MJ, Papaconstantopoulos DA. Lattice trapping of cracks in Fe using an interatomic potential derived from experimental data and ab initio calculations. In: Materials Research Society Symposium - Proceedings. 2001.
• Papaconstantopoulos DA, Mehl MJ. Precise tight-binding description of the band structure of (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2001 Jan 1;64(17).
• Mehl MJ, Papaconstantopoulos DA, Singh DJ. Effects of C, Cu, and Be substitutions in superconducting (formula presented). Physical Review B - Condensed Matter and Materials Physics. 2001 Jan 1;64(14).
• Mishin Y, Mehl MJ, Papaconstantopoulos DA, Voter AF, Kress JD. Structural stability and lattice defects in copper: Ab initio, tight-binding, and embedded-atom calculations. Physical Review B - Condensed Matter and Materials Physics. 2001 Jan 1;63(22):2241061u201322410616.
• Boyer LL, Mehl MJ, Mei WN, Duan CG, Flocken JW, Guenther RA, et al. Predicted properties of NaCaF3. In: AIP Conference Proceedings. 2000. p. 364u201371.
• Boyer LL, Stokes HT, Mehl MJ. Calculation of polarization using a density functional method with localized charge. Physical Review Letters. 2000 Jan 24;84(4):709u201312.
• Bernstein N, Mehl M, Papaconstantopoulos D, Papanicolaou N. Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model. Physical Review B - Condensed Matter and Materials Physics. 2000 Jan 1;62(7):4477u201387.
• Lach-Hab M, Keegan M, Papaconstantopoulos DA, Mehl MJ. Electronic structure calculations of PbTe. Journal of Physics and Chemistry of Solids. 2000 Jan 1;61(10):1639u201345.
• Mehl MJ, Papaconstantopoulos DA, Kioussis N, Herbranson M. Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals. Physical Review B - Condensed Matter and Materials Physics. 2000 Jan 1;61(7):4894u20137.
• Mei W, Boyer L, Mehl M. Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities. Physical Review B - Condensed Matter and Materials Physics. 2000 Jan 1;61(17):11425u201331.
• Mehl MJ. Occupation-number broadening schemes: Choice of u201ctemperatureu201d. Physical Review B - Condensed Matter and Materials Physics. 2000 Jan 1;61(3):1654u20137.
• Gross A, Scheffler M, Mehl MJ, Papaconstantopoulos DA. Ab initio based tight-binding hamiltonian for the dissociation of molecules at surfaces. Physical Review Letters. 1999 Jan 1;82(6):1209u201312.
• Mishin Y, Farkas D, Mehl MJ, Papaconstantopoulos DA. Interatomic potentials for Al and Ni from experimental data and ab initio calculations. Materials Research Society Symposium - Proceedings. 1999 Jan 1;538:535u201340.
• Mishin Y, Farkas D, Mehl MJ, Papaconstantopoulos DA. Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Physical Review B - Condensed Matter and Materials Physics. 1999 Jan 1;59(5):3393u2013407.
• Hellberg CS, Pickett WE, Boyer LL, Stokes HT, Mehl MJ. Ab initio calculation of spin gap behavior in CaV4O9. Journal of the Physical Society of Japan. 1999 Jan 1;68(11):3489u201392.
• Papanicolaou NI, Kallinteris GC, Evangelakis GA, Papaconstantopoulos DA, Mehl MJ. Second-moment interatomic potential for Cu-Au alloys based on total-energy calculations and its application to molecular-dynamics simulations. Journal of Physics Condensed Matter. 1998 Dec 7;10(48):10979u201390.
• Papaconstantopoulos DA, Mehl MJ, Erwin SC, Pederson MR. Tight-binding Hamiltonians for carbon and silicon. In: Materials Research Society Symposium - Proceedings. 1998. p. 221u201330.
• Yang SH, Mehl MJ, Papaconstantopoulos D. Application of a tight-binding total-energy method for Al, Ga, and. Physical Review B - Condensed Matter and Materials Physics. 1998 Jan 1;57(4):R2013u20136.
• Papaconstantopoulos DA, Mehl MJ. The tight-binding method for interpolating first-principles total energy results. Journal of Phase Equilibria. 1997 Jan 1;18(6):593u20137.
• Boyer LL, Stokes HT, Mehl MJ. Application of a kohn-sham-like formulation of the self-consistent atomic deformation model. Ferroelectrics. 1997 Jan 1;194(1u20134):173u201386.
• Mehl MJ. First-principles calculation of the structure of mercury. In: Materials Research Society Symposium - Proceedings. 1996. p. 383u20138.
• Papaconstantopoulos DA, Mehl MJ. Equation of state for PdH by a new tight binding approach. In: Materials Research Society Symposium - Proceedings. 1996. p. 31u20135.
• Mehl MJ, Papaconstantopoulos DA. Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals. Physical Review B - Condensed Matter and Materials Physics. 1996 Jan 1;54(7):4519u201330.
• Stokes HT, Boyer L, Mehl M. Spherical self-consistent atomic deformation model for first-principles energy calculations in ionic crystalline solids. Physical Review B - Condensed Matter and Materials Physics. 1996 Jan 1;54(11):7729u201336.
• Mehl MJ, Stokes HT, Boyer LL. Development of a Kohn-Sham like potential in the self-consistent atomic deformation model. Journal of Physics and Chemistry of Solids. 1996 Jan 1;57(10):1405u20137.
• Tepesch PD, Kohan AF, Garbulsky GD, Ceder G, Coley C, Stokes HT, et al. A model to compute phase diagrams in oxides with empirical or first-principles energy methods and application to the solubility limits in the CaO-MgO system. Journal of the American Ceramic Society. 1996 Jan 1;79(8):2033u201340.
• Mehl MJ, Papaconstantopoulos DA. Application of a new tight-binding method for transition metals: Manganese. EPL. 1995 Sep 20;31(9):537u201341.
• Boyer LL, Stokes HT, Mehl MJ. Self-consistent potential induced breathing model calculations for longitudinal modes in mgo. Ferroelectrics. 1995 Feb 1;164(1):177u201381.
• Mehl MJ, Papaconstantopoulos DA, Cohen RE. A tight-binding method for the evaluation of the total energy of large systems. International Journal of Thermophysics. 1995 Jan 1;16(2):503u201310.
• Mehl MJ. Understanding the Nb-Ti-Al system: first principles calculations. In: Materials Research Society Symposium - Proceedings. 1995. p. 1265u20139.
• Boyer LL, Mehl MJ, Pederson MR. Charge transfer effects in knb03 and sodium. Ferroelectrics. 1994 Jan 1;153(1):7u201312.
• Cohen RE, Mehl MJ, Papaconstantopoulos DA. Tight-binding total-energy method for transition and noble metals. Physical Review B. 1994 Jan 1;50(19):14694u20137.
• Mehl MJ, Singh DJ, Papaconstantopoulos DA. Properties of ordered intermetallic alloys: first-principles and approximate methods. Materials Science and Engineering A. 1993 Oct 1;170(1u20132):49u201357.
• Isaak DG, Cohen RE, Mehl MJ, Singh DJ. Phase stability of wu00fcstite at high pressure from first-principles linearized augmented plane-wave calculations. Physical Review B. 1993 Jan 1;47(13):7720u201331.
• Edelstein AS, Kaatz FH, Chow GM, Altman EI, Colton RJ, Pederson MR, et al. Formation of self-arranging Mo cubes. Solid State Communications. 1993 Jan 1;86(5):323u20136.
• Mehl MJ. Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds. Physical Review B. 1993 Jan 1;47(5):2493u2013500.
• Isaak DG, Cohen RE, Mehl MJ, Singh DJ. Erratum: Phase stability of wustite at high pressure from first-principles linearized augmented plane-wave calculations (Physical Review B (1993) 47 (7720)). Physical Review B. 1993 Jan 1;48(9):6741.
• Boyer LL, Mehl MJ. A self consistent atomic deformation model for total energy calculations: Application to ferroelectrics. Ferroelectrics. 1993 Jan 1;150(1):13u201324.
• Magaud L, Veuillen JY, Lollman D, Nguyen Tan TA, Papaconstantopoulos DA, Mehl MJ. Electronic structure of ErSi2 and YSi2. Physical Review B. 1992 Jan 1;46(3):1299u2013304.
• Mehl MJ, Klein BM. All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium. Physica B: Physics of Condensed Matter. 1991 Jun 1;172(1u20132):211u20135.
• Boyer LL, Kaxiras E, Feldman JL, Broughton JQ, Mehl MJ. New low-energy crystal structure for silicon. Physical Review Letters. 1991 Jan 1;67(6):715u20138.
• Mehl MJ, Boyer LL. Calculation of energy barriers for physically allowed lattice-invariant strains in aluminum and iridium. Physical Review B. 1991 Jan 1;43(12):9498u2013502.
• Osburn JE, Mehl MJ, Klein BM. First-principles calculation of the elastic moduli of Ni3Al. Physical Review B. 1991 Jan 1;43(2):1805u20137.
• Boyer LL, Kaxiras E, Feldman JL, Broughton JQ, Mehl MJ. Erratum: New low-energy crystal structure for silicon (Physical Review Letters (1991) 67, (715)). Physical Review Letters. 1991 Jan 1;67(11):1477.
• Mehl MJ, Osburn JE, Papaconstantopoulos DA, Klein BM. Erratum: Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations. Physical Review B. 1990 Dec 1;42(8):5362u20133.
• Sigalas M, Bacalis NC, Papaconstantopoulos DA, Mehl MJ, Switendick AC. Total-energy calculations of solid H, Li, Na, K, Rb, and Cs. Physical Review B. 1990 Jan 1;42(18):11637u201343.
• Feldman JL, Klein BM, Mehl MJ, Krakauer H. Metallization pressure for NaCl in the B2 structure. Physical Review B. 1990 Jan 1;42(5):2752u201360.
• Isaak DG, Cohen RE, Mehl MJ. Calculated elastic and thermal properties of MgO at high pressures and temperatures. Journal of Geophysical Research. 1990 Jan 1;95(B5):7055u201367.
• Mehl MJ, Osburn JE, Papaconstantopoulos DA, Klein BM. Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations. Physical Review B. 1990 Jan 1;41(15):10311u201323.
• Mehl MJ, Pickett WE. Zone-center Raman active modes in cubic and hexagonal diamond. In: Proceedings of SPIE - The International Society for Optical Engineering. 1989. p. 181u20134.
• Pickett WE, Mehl MJ. Effects of strain on the band structure of diamond. In: Proceedings of SPIE - The International Society for Optical Engineering. 1988. p. 64u20139.
• Cohen RE, Mehl MJ, Boyer LL. Phase transitions and elasticity in zirconia. Physica B+C. 1988 Jan 1;150(1u20132):1u20139.
• Feldman JL, Mehl MJ, Boyer LL, Chen NC. Ab initio calculations of static lattice properties for NaCl and a test of the Decker equation of state. Physical Review B. 1988 Jan 1;37(9):4784u20137.
• Jephcoat AP, Hemley RJ, Mao HK, Cohen RE, Mehl MJ. Raman spectroscopy and theoretical modeling of BeO at high pressure. Physical Review B. 1988 Jan 1;37(9):4727u201334.
• Chen J, Boyer LL, Krakauer H, Mehl MJ. Elastic constants of NbC and MoN: Instability of B1-MoN. Physical Review B. 1988 Jan 1;37(7):3295u20138.
• Mehl MJ, Cohen RE, Krakauer H. Linearized augmented plane wave electronic structure calculations for MgO and CaO. Journal of Geophysical Research. 1988 Jan 1;93(B7):8009u201322.
• Cohen RE, Mehl MJ, Boyer LL. PHASE TRANSITIONS AND ELASTICITY IN ZIRCONIA. Physica B: Physics of Condensed Matter & C: Atomic, Molecular and Plasma Physics, Optics. 1987 May 1;150(1u20132):1u20139.
• Cohen RE, Boyer LL, Mehl MJ. Theoretical studies of charge relaxation effects on the statics and dynamics of oxides. Physics and Chemistry of Minerals. 1987 May 1;14(4):294u2013302.
• Cohen RE, Boyer LL, Mehl MJ. Lattice dynamics of the potential-induced breathing model: Phonon dispersion in the alkaline-earth oxides. Physical Review B. 1987 Jan 1;35(11):5749u201360.
• Feldman JL, Mehl MJ, Krakauer H. Sodium chloride structural properties: Linearized augmented-plane-wave calculations and pressure calibration. Physical Review B. 1987 Jan 1;35(12):6395u20138.
• Mehl MJ, Einstein TL. Angular momentum branching ratios for electron-induced ionization: Atomic and model calculations. Physical Review B. 1987 Jan 1;36(17):9011u201324.
• Boyer LL, Mehl MJ, Feldman JL, Hardy JR, Flocken JW, Fong CY. Erratum: Beyond the Rigid-Ion Approximation with Spherically Symmetric Ions (Physical Review Letters (1986) 57, 18 (2331)). Physical Review Letters. 1986 Dec 1;57(18):2331.
• Mehl MJ, Hemley RJ, Boyer LL. Potential-induced breathing model for the elastic moduli and high-pressure behavior of the cubic alkaline-earth oxides. Physical Review B. 1986 Jan 1;33(12):8685u201396.
• Boyer LL, Mehl MJ, Feldman JL, Hardy JR, Flocken JW, Fong CY. Beyond the rigid-ion approximation with spherically symmetric ions. Physical Review Letters. 1985 Jan 1;54(17):1940u20133.
• Boyer LL, Mehl MJ, Flocken JW, Hard JR. Ab initio calculations of the effect of non-rigid ions on the statics and dynamics of oxides. Japanese Journal of Applied Physics. 1985 Jan 1;24:204.
• Mehl MJ, Boyer LL. Relation between shear instability and liquid structure in alkali halides. Physical Review Letters. 1985 Jan 1;54(13):1404u20137.
• Langreth DC, Mehl MJ. Erratum: Beyond the local-density approximation in calculations of ground-state electronic properties (Physical Review B (1984) 29, 4, (2310)). Physical Review B. 1984 Dec 1;29(4):2310.
• Mehl MJ, Einstein TL, Bryant GW. Summary Abstract: Pseudodipole Selection Rules for Extended Fine Structure in APS: Calculations and Applications. Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films. 1984 Jan 1;2(2):862u20133.
• Josu00e9 JV, Mehl M, Sokoloff JB. Static and dynamic properties of one-dimensional disordered magnetic Ising Systems. Physical Review B. 1983 Jan 1;27(1):334u201345.
• Langreth DC, Mehl MJ. Beyond the local-density approximation in calculations of ground-state electronic properties. Physical Review B. 1983 Jan 1;28(4):1809u201334.
• Josu00e9 JV, Mehl MJ, Sokoloff JB. Remanent magnetization in a random antiferromagnetic Ising chain. Physical Review B. 1982 Jan 1;25(3):2026u20139.
• Josu00e9 JV, Mehl MJ, Sokoloff JB. Metastable states in the random antiferromagnetic ising chain. Physica B+C. 1981 Jan 1;108(1u20133):1325u20136.
• Langreth DC, Mehl MJ. Easily implementable nonlocal exchange-correlation energy functional. Physical Review Letters. 1981 Jan 1;47(6):446u201350.
• Mehl MJ. Comment on "retarded van der Waals force near a metal surface". Physical Review B. 1980 Jan 1;22(6):3124u20135.
• Mehl MJ, Schaich WL. Quantum theory of neutral-atom scattering at long range from solid cylinders. Physical Review A. 1980 Jan 1;21(4):1177u201384.
• Mehl MJ, Schaich WL. The Van der Waals interaction between an atom and a solid. Surface Science. 1980 Jan 1;99(3):553u201369.
• Mehl MJ, Schaich WL. Theory of neutral atom scattering at long range from metal surfaces. Physical Review A. 1977 Jan 1;16(3):921u20136.