Michael J. Mehl

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

A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving

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

10^2 - 10^3

AFLOW: An Automatic Framework for High-throughput Materials Discovery

atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding parameters, on-site terms which change with the local environment, and no pair potential. The free parameters in this method are chosen to simultaneously fit band structures and total energies from a set of first-principles calculations for monatomic fcc and bcc crystals. To check the accuracy of this method we evaluate structural energy differences, elastic constants, vacancy formation energies, and surface energies, comparing to first-principles calculations and experiment. In most cases there is good agreement between this theory and experiment. We present a detailed account of the method, a complete set of tight-binding parameters, and results for twenty-nine of the alkaline earth, transition and noble metals.

Electronic structure calculations of lead chalcogenides PbS, PbSe, PbTe

I have carried out numerical first-principles calculations of the pressure dependence of the elastic moduli for several ordered structures in the aluminum-lithium system, specifically fcc Al, fcc and bcc Li, L

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

{1}_{2}

THEORETICAL-STUDIES OF CHARGE RELAXATION EFFECTS ON THE STATICS AND DYNAMICS OF OXIDES

{\mathrm{Al}}_{3}

Tetragonal Phase Transformation in Gold Nanowires

Li, and an ordered fcc

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

{\mathrm{Al}}_{7}

Phase transitions and elasticity in zirconia

Li supercell. The calculations were performed using the full-potential linear augmented plane-wave method (LAPW) to calculate the total energy as a function of strain, after which the data were fit to a polynomial function of the strain to determine the modulus. A procedure for estimating the errors in this process is also given. The predicted equilibrium lattice parameters are slightly smaller than found experimentally, consistent with other local-density-approximation (LDA) calculations. The computed elastic moduli are within approximately 10% of the experimentally measured moduli, provided the calculations are carried out at the experimental lattice constant. The LDA equilibrium shear modulus