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most citedFirst-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory

498 citations · 814 across the 11 of their papers we have counts for

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cond-mat.mtrl-sci2000★ 498 cited

First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory

A. Zoroddu, F. Bernardini, P. Ruggerone +1

A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the…

cond-mat.mtrl-sci2000★ 4 cited

Roughening of close-packed singular surfaces

F. Trudu, V. Fiorentini, P. Ruggerone +1

An upper bound to the roughening temperature of a close-packed singular surface, fcc Al (111), is obtained via free energy calculations based on thermodynamic integration using the…