M. Mehl

发表

AFLOW: An automatic framework for high-throughput materials discovery

S. Curtarolo, W. Setyawan, G. Hart, 2012, 1308.5715.

A tight-binding molecular dynamics study of the noble metals Cu, Ag and Au

M. Mehl, S. Silayi, D. Papaconstantopoulos, 2018 .

Tight-binding study of hcp Zn and Cd

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2011 .

Application of a tight-binding total-energy method for FeAl

M. Mehl, Sang H. Yang, D. Papaconstantopoulos, 2002 .

Tight-binding Hamiltonians for realistic electronic structure calculations

M. Mehl, D. Papaconstantopoulos, M. Lach-hab, 2001 .

Application of a New Tight-Binding Total Energy Method to 4-d Transition Metals and Compounds

M. Mehl, D. Papaconstantopoulos, B. Akdim, 1997 .

Tight-Binding Hamiltonians for Carbon and Silicon

Mark R. Pederson, Dimitrios A. Papaconstantopoulos, Steven C. Erwin, 1997 .

A Tight-Binding Hamiltonian for Band Structure and Carrier Transport in Graphene Nanoribbons

M. Mehl, G. Pennington, Daniel Finkenstadt, 2007 .

From graphene to graphite: A general tight-binding approach for nanoribbon carrier transport

M. Mehl, G. Pennington, Daniel Finkenstadt, 2007 .

Dynamical properties of Au from tight-binding molecular-dynamics simulations

N. Papanicolaou, M. Mehl, D. Papaconstantopoulos, 2001, cond-mat/0101168.

Beyond the local-density approximation in calculations of ground-state electronic properties

D. Langreth, M. Mehl, 1983 .

Erratum: Beyond the local-density approximation in calculations of ground-state electronic properties

D. Langreth, M. Mehl, 1983 .

Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations

Arthur F. Voter, Michael J. Mehl, Joel D. Kress, 2001 .

The AFLOW standard for high-throughput materials science calculations

Marco Buongiorno Nardelli, Cormac Toher, Corey Oses, 2015, 1506.00303.

Density functional study of the L10–αIrV transition in IrV and RhV

S. Curtarolo, G. Hart, M. Mehl, 2011 .

J un 2 01 0 Density Functional Study of the L 1 0-α IrV Transition in IrV and RhV

S. Curtarolo, M. Mehl, 2010 .

Interatomic potentials for monoatomic metals from experimental data and ab initio calculations

Michael J. Mehl, Diana Farkas, M. Mehl, 1999 .

Theoretical confirmation of the experimental Raman spectra of the lower-order diamondoid molecule: cyclohexamantane (C26H30)

M. Mehl, M. Pederson, T. Baruah, 2005 .

AFLOW-XtalFinder: a reliable choice to identify crystalline prototype

Carlo De Santo, S. Curtarolo, O. Levy, 2020, npj Computational Materials.

Calculation of electronic, structural, and vibrational properties in alkali halides using a density-functional method with localized densities

M. Mehl, H. Stokes, M. Ossowski, 2000 .

Electronic structure of the Cu3Au(1 1 1) surface

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2003 .

New Tight-Binding Methodology for Calculating Total Energies of Solids

M. Mehl, D. Papaconstantopoulos, 1996 .

Equation of State for PdH by a New Tight Binding Approach

M. Mehl, D. Papaconstantopoulos, 1995 .

Understanding The Nb-Ti-A1 System: First Principles Calculations

M. Mehl, 1994 .

Bright triplet excitons in caesium lead halide perovskites

J. Michopoulos, M. Mehl, G. Rainò, 2017, Nature.

Stability and high-temperature superconductivity in hydrogenated chlorine

M. Mehl, D. Papaconstantopoulos, D. Papaconstantopoulos, 2018 .

Cubic H 3 S around 200 GPa: An atomic hydrogen superconductor stabilized by sulfur

M. Mehl, W. Pickett, D. Papaconstantopoulos, 2015, 1501.03950.

Calculated elastic and thermal properties of MGO at high pressures and temperatures

M. Mehl, R. Cohen, D. G. Isaak, 1990 .

Charge transfer effects in KNbO3 and sodium

M. Mehl, M. Pederson, L. L. Boyer, 1994 .

Supplementary information for: Bright triplet excitons in caesium lead halide perovskites

J. Michopoulos, M. Mehl, G. Rainò, 2017 .

First Principles Calculations of the Equilibrium Mechanical Properties of Simple Metals and Ordered Intermetallic Alloys

M. Mehl, D. Papaconstantopoulos, B. M. Klein, 1990 .

Bright triplet excitons in lead halide perovskites

J. Michopoulos, M. Mehl, G. Rainò, 2017 .

Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model

M. Mehl, H. Stokes, L. L. Boyer, 1997 .

A self consistent atomic deformation model for total energy calculations: Application to ferroelectrics

M. Mehl, L. L. Boyer, 1993 .

aflow++: A C++ framework for autonomous materials design

J. Schroers, I. Takeuchi, M. Nardelli, 2022, Computational Materials Science.

Tight-Binding study of Boron structures

M. Mehl, D. Papaconstantopoulos, Joseph W. McGrady, 2013, 1312.4047.

aflow.org: A Web Ecosystem of Databases, Software and Tools

A. Calzolari, S. Curtarolo, M. Mehl, 2022, Computational Materials Science.

Bright triplet excitons in caesium lead halide perovskites

J. Michopoulos, M. Mehl, G. Rainò, 2017, Nature.

Superconductivity in compressed potassium and rubidium

M. Mehl, D. Papaconstantopoulos, Lei Shi, 2003, cond-mat/0301426.

TOPICAL REVIEW: The Slater Koster tight-binding method: a computationally efficient and accurate approach

M. Mehl, D. Papaconstantopoulos, 2003 .

Tight-binding calculations of the band structure and total energies of the various phases of magnesium

M. Mehl, D. Papaconstantopoulos, H. Gotsis, 2002 .

Superconductivity in compressed iron: Role of spin fluctuations

M. Mehl, D. Papaconstantopoulos, I. Mazin, 2001, cond-mat/0110297.

Linearized augmented plane wave electronic structure calculations for MgO and CaO

M. Mehl, R. Cohen, H. Krakauer, 1988 .

Embedded-atom potential for B 2 -

M. Mehl, Y. Mishin, D. Papaconstantopoulos, 2002 .

Dynamical properties of Au from tight-binding molecular-dynamics simulations

N. Papanicolaou, M. Mehl, D. Papaconstantopoulos, 2001, cond-mat/0101168.

Structural distortions in AlF 3 : A test for density-functional methods

M. Mehl, L. L. Boyer, D. Finkenstadt, 2007 .

Density Functional Study of the L1_0 - alpha-IrV Transition in IrV and RhV

S. Curtarolo, G. Hart, M. Mehl, 2010, 1006.0236.

Tight-binding simulations of Nb surfaces and surface defects

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2003 .

Tight-binding study of high-pressure phase transitions in titanium: Alpha to omega and beyond

M. Mehl, D. Papaconstantopoulos, 2001, cond-mat/0111180.

Towards Calculations of the Total Energy of Large Systems

M. Sigalas, M. Mehl, D. Papaconstantopoulos, 1994 .

First Principles Calculations of Elastic Properties of Metals

M. Mehl, D. Papaconstantopoulos, B. M. Klein, 1994 .

Tight-binding study of stacking fault energies and the Rice criterion of ductility in the fcc metals

M. Mehl, D. Papaconstantopoulos, N. Kioussis, 2000 .

Development of a Kohn-Sham like potential in the self-consistent atomic deformation model

M. Mehl, H. Stokes, L. L. Boyer, 1996, mtrl-th/9601003.

Ab Initio Calculation of Spin Gap Behavior in CaV4O9

C. Hellberg, M. Mehl, H. Stokes, 1999, cond-mat/9901255.

First-Principles Calculation of the Structure of Mercury

M. Mehl, 1995, mtrl-th/9512003.

Linearized Augmented Plane Wave (LAPW) Method for Isolated Clusters and Molecules

M. Mehl, H. Krakauer, 1987 .

Nonorthogonal tight-binding model for germanium

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2002 .

Chapter 9 First-Principles Calculation of Elastic Properties

M. Mehl, D. Papaconstantopoulos, B. M. Klein, 2021 .

Electronic Structure and Total Energy Calculations for Oxide Perovskites and Superconductors

L. L. Boyer, Ronald E. Cohen, Warren E. Pickett, 2013 .

First-principles calculations and tight-binding molecular dynamics simulations of the palladium-hydrogen system

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2010 .

What superconducts in sulfur hydrides under pressure and why

C. Hellberg, M. Mehl, M. Johannes, 2014, 1501.00196.

Easily Implementable Nonlocal Exchange-Correlation Energy Functional

Michael J. Mehl, D. Langreth, M. Mehl, 1981 .

Theoretical studies of charge relaxation effects on the statics and dynamics of oxides

Ronald E. Cohen, Michael J. Mehl, Larry L. Boyer, 1987 .

Electronic Properties of NaCdF 3 : A First-Principles Prediction

M. Mehl, R. Smith, W. Mei, 2004 .

Analysis of the ferroelectric phase transition in BaAl 2 O 4 by group theoretical methods and first-principles calculations

M. Mehl, H. Stokes, D. Hatch, 2002 .

Self-consistent atomic deformation method for application of density functional theory

M. Mehl, H. Stokes, M. Ossowski, 2008 .

Site selectivity and bonding in the β-phase aluminides: Studies of RuAl, PdAl, and Pd and Ru dopants in NiAl

M. Balasubramanian, M. Mehl, D. Pease, 2000 .

A tight-binding investigation of the NaxCoO2 Fermi surface

M. Mehl, M. Johannes, D. Papaconstantopoulos, 2004, cond-mat/0408698.

Electronic structure and superconducting properties of lanthanum

M. Mehl, D. Papaconstantopoulos, L. Nixon, 2008 .

Interlayer surface relaxations and energies of fcc metal surfaces by a tight-binding method

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2004 .

Electronic structure calculations of PbTe

M. Mehl, D. Papaconstantopoulos, M. Lach-hab, 2000 .

The AFLOW Library of Crystallographic Prototypes: Part 2

Robert M. Hanson, Cormac Toher, Stefano Curtarolo, 2018, Computational Materials Science.

Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations

Michael J. Mehl, Dimitrios A. Papaconstantopoulos, M. Mehl, 2005 .

Applications of Simulated Annealing in Electronic Structure Studies of Metallic Clusters

M. Mehl, M. Pederson, B. M. Klein, 1989 .

Finding the Stable Structures of N1-xWx with an Ab Initio High-Throughput Approach

S. Curtarolo, G. Hart, M. Mehl, 2014, 1403.2762.

Interatomic Potentials for Al and Ni From Experimental Data and AB Initio Calculations

M. Mehl, D. Farkas, Y. Mishin, 1998 .

Application of the NRL tight-binding method to the heavy elements Pb and Po

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2004 .

Vibrational modes and diffusion of self-interstitial atoms in body-centered-cubic transition metals: A tight-binding molecular-dynamics study

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2006 .

Properties of bcc metals by tight-binding total energy simulations

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2009 .

Tin-pest problem as a test of density functionals using high-throughput calculations

Eric Gossett, S. Curtarolo, M. Mehl, 2020, Physical Review Materials.

Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe

M. Mehl, D. Papaconstantopoulos, M. Lach-hab, 2002 .

Embedded-atom potential for B2-NiAl

Michael J. Mehl, Dimitrios A. Papaconstantopoulos, M. Mehl, 2002 .

A methodology to aid in the design of naval steels: Linking first principles calculations to mesoscale modeling

George Spanos, Peter Matic, A. B. Geltmacher, 2007 .

Calculations of superconducting properties in yttrium and calcium under high pressure

M. Mehl, D. Papaconstantopoulos, Shizu Lei, 2007 .

Tight-Binding Method in Electronic Structure

M. Mehl, D. Papaconstantopoulos, 2005 .

Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

E. Kaxiras, M. Bazant, N. Papanicolaou, 2000 .

AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals.

Cormac Toher, Corey Oses, Stefano Curtarolo, 2018, Acta crystallographica. Section A, Foundations and advances.

A Brief History of Strukturbericht Symbols and Other Crystallographic Classification Schemes

Michael J. Mehl, M. Mehl, 2019, Journal of Physics: Conference Series.

Formation of self-arranging Mo cubes

M. Mehl, R. Colton, E. Altman, 1993 .

Tight-binding calculations of the band structure and total energies of the various polytypes of silicon carbide

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2003 .

High thermal conductivity of a hydrogenated amorphous silicon film.

M. Mehl, D. Cahill, N. Bernstein, 2009, Physical review letters.

Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2Pt(111).

A. Gross, M. Mehl, J. Hafner, 2006, The Journal of chemical physics.

Unified picture of the molecular adsorption process: O2/Pt(1 1 1)

A. Gross, J. Hafner, M. Mehl, 2003 .

Static and dynamic tight-binding simulations of the binary NbMo and CuZr alloys

M. Mehl, D. Papaconstantopoulos, Ch.E. Lekka, 2009 .

Active bialkali photocathodes on free-standing graphene substrates

M. Mehl, Gautam Gupta, S. Lambrakos, 2017, npj 2D Materials and Applications.

Water molecule by the self-consistent atomic deformation method

M. Mehl, M. Ossowski, M. Pederson, 2003 .

Settling the matter of the role of vibrations in the stability of high-entropy carbides

J. Maria, S. Curtarolo, M. Jahnátek, 2021, Nature Communications.

Lattice dynamics and elastic properties of corundum by the self-consistent atomic deformation method

M. Mehl, H. Stokes, M. Ossowski, 2002 .

Properties of ordered intermetallic alloys: first-principles and approximate methods

David J. Singh, M. Mehl, D. Papaconstantopoulos, 1993 .

High-temperature superconductivity in LaH10

M. Mehl, D. Papaconstantopoulos, Po-Hao Chang, 2020 .

Pressure-induced high temperature superconductivity in H3X (X=As, Se, Br, Sb, Te and I)

M. Mehl, S. Silayi, D. Papaconstantopoulos, 2019, 1903.03255.

L10-αIrV Transition in IrV and RhV

S. Curtarolo, M. Mehl, 2010 .

Epitaxial Growth of Cubic and Hexagonal InN Thin Films via Plasma-Assisted Atomic Layer Epitaxy

M. Mehl, C. Eddy, S. Qadri, 2013 .

Tight-binding study of structure and vibrations of amorphous silicon

M. Mehl, N. Bernstein, D. Papaconstantopoulos, 2004, cond-mat/0405327.

AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis

Cormac Toher, Corey Oses, Stefano Curtarolo, 2018, J. Chem. Inf. Model..

Second-moment interatomic potential for Cu-Au alloys based on total-energy calculations and its application to molecular-dynamics simulations

N. Papanicolaou, M. Mehl, D. Papaconstantopoulos, 1998 .

The tight-binding method for interpolating first-principles total energy results

M. Mehl, D. Papaconstantopoulos, 1997 .

A tight-binding method for the evaluation of the total energy of large systems

M. Mehl, R. Cohen, D. Papaconstantopoulos, 1995 .

Erratum: Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model [Phys. Rev. B62, 4477 (2000)]

E. Kaxiras, M. Bazant, N. Papanicolaou, 2002 .

TIGHT-BINDING PARAMETRIZATION OF FIRST-PRINCIPLES RESULTS

M. Mehl, D. Papaconstantopoulos, 1998 .

APPLICATION OF A TIGHT-BINDING TOTAL-ENERGY METHOD FOR AL, GA, AND IN

Michael J. Mehl, Dimitrios A. Papaconstantopoulos, M. Mehl, 1997 .

Application of a New Tight-Binding Method for Transition Metals: Manganese

M. Mehl, D. Papaconstantopoulos, 1995, mtrl-th/9503003.

Theoretical studies of the vibrational properties of octahedrane (C12H12): A polyhedral caged hydrocarbon molecule.

M. Mehl, M. Pederson, S. L. Richardson, 2019, The Journal of chemical physics.

Tetragonal Phase Transformation in Gold Nanowires

M. Mehl, K. Gall, M. Dunn, 2005 .

Stability and high-temperature superconductivity in hydrogenated chlorine

M. Mehl, D. Papaconstantopoulos, H. Liu, 2017, Quantum Studies: Mathematics and Foundations.

High-temperature superconductivity at high pressures for H 3 Si x P 1−x , H 3 P x S 1−x , and H 3 Cl x S 1−x

M. Mehl, D. Papaconstantopoulos, B. M. Klein, 2016 .

Tight-binding studies of bulk properties and hydrogen vacancies in KBH4

M. Mehl, D. Papaconstantopoulos, N. Kioussis, 2013 .

Phase transitions and elasticity in zirconia

M. Mehl, R. Cohen, L. L. Boyer, 1988 .

Tight-Binding Total Energy Methods for Magnetic Materials and Multi-Element Systems

M. Mehl, D. Papaconstantopoulos, 2005 .

Effects of C, Cu, and Be substitutions in superconducting MgB 2

M. Mehl, D. Papaconstantopoulos, D. Singh, 2001, cond-mat/0104548.

Transferable tight-binding parameters for ferromagnetic and paramagnetic iron

M. Mehl, D. Papaconstantopoulos, N. Bacalis, 2000 .

First-principles study of superconductivity in high-pressure boron

M. Mehl, D. Papaconstantopoulos, 2001, cond-mat/0111385.

Ab initio based tight-binding Hamiltonian for the dissociation of molecules at surfaces

Matthias Scheffler, Dimitrios A. Papaconstantopoulos, Axel Groß, 1999 .

First-principles study of the electronic structure of iron-selenium: Implications for electron-phonon superconductivity

M. Mehl, D. Papaconstantopoulos, A. Koufos, 2013, 1311.5914.

Nearly metastable rhombohedral phases of bcc metals

M. Mehl, D. Finkenstadt, 2008 .

Absence of metastable states in strained monatomic cubic crystals

M. Mehl, R. Coss, L. L. Boyer, 2004, cond-mat/0401370.

The AFLOW Fleet for Materials Discovery

Robert M. Hanson, Marco Buongiorno Nardelli, Cormac Toher, 2017, Handbook of Materials Modeling.

Automated coordination corrected enthalpies with AFLOW-CCE

S. Curtarolo, M. Mehl, C. Oses, 2021, 2101.02724.

Applications of the NRL tight-binding method to magnetic systems

M. Mehl, W. Pickett, D. Papaconstantopoulos, 2001 .

Stability and Structural Transition of Gold Nanowires under Their Own Surface Stresses

M. Mehl, K. Gall, M. Dunn, 2004 .

Cyclohexamantane (C26H30): First-principles DFT study of a novel diamondoid molecule

M. Mehl, M. Pederson, T. Baruah, 2006 .

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

Gerbrand Ceder, John D. Joannopoulos, Kyeongjae Cho, 1996 .

The AFLOW Library of Crystallographic Prototypes

S. Curtarolo, G. Hart, O. Levy, 2016, 1607.02532.

Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals.

Mehl, M. Mehl, D. Papaconstantopoulos, 1996, Physical review. B, Condensed matter.

Calculation of polarization

M. Mehl, H. Stokes, L. L. Boyer, 2002 .

Lattice Trapping of Cracks in Fe Using an Interatomic Potential Derived from Experimental Data and Ab Initio Calculations

M. Mehl, D. Farkas, D. Papaconstantopoulos, 2000 .

Occupation-number broadening schemes: Choice of ``temperature''

Michael J. Mehl, M. Mehl, 2000 .

Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds.

Mehl, M. Mehl, 1992, Physical review. B, Condensed matter.

Self-Consistent potential induced breathing model calculations for longitudinal modes in MgO

M. Mehl, H. Stokes, L. L. Boyer, 1995 .

Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations.

Klein, Mehl, M. Mehl, 1990, Physical review. B, Condensed matter.

Tight-binding description of the electronic structure and total energy of tin

M. Mehl, D. Papaconstantopoulos, D. Papaconstantopoulos, 2002 .

The AFLOW Library of Crystallographic Prototypes: Part 3

G. Hart, O. Levy, M. Mehl, 2020, Computational Materials Science.

Energy Barrier for ‘Magic-Strain’ Transformations in Crystals with Fcc Lattices

E. Kaxiras, M. Mehl, L. L. Boyer, 1990 .

All-electron first-principles supercell total-energy calculation of the vacancy formation energy in aluminium

M. Mehl, B. M. Klein, 1991 .

The AFLOW Library of Crystallographic Prototypes: Part 1

G. Hart, O. Levy, M. Mehl, 2017 .

First-Principles Calculation of Elastic Properties

M. Mehl, D. Papaconstantopoulos, Barry M. Klein, 2022 .

Tight-binding total-energy method for transition and noble metals.

Cohen, Mehl, M. Mehl, 1994, Physical review. B, Condensed matter.

Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery

A. Calzolari, M. Mehl, C. Oses, 2024, Nature.