Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X=O, S, Se, Te)

Efficient pseudopotentials for plane-wave calculations

N. Troullier, José Luı́s Martins · Physical review. B, Condensed matter · 1991 · 16.1K citations

Natural Sciences, Chemistry, Physics +14

Phonons and related crystal properties from density-functional perturbation theory

Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso et al. · Reviews of Modern Physics · 2001 · 9.8K citations · Full text

Natural Sciences, Materials Science, Physics +17

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

Xavier Gonze, Changyol Lee · Physical review. B, Condensed matter · 1997 · 3.4K citations

Natural Sciences, Physics, Condensed Matter Physics +16

First-principles computation of material properties: the ABINIT software project

Xavier Gonze, J.-M. Beuken, Razvan Caracas et al. · Computational Materials Science · 2002 · 3.1K citations

Natural Sciences, Materials Engineering, Materials Science +16

<i>Ab initio</i>calculation of phonon dispersions in semiconductors

Paolo Giannozzi, Stefano de Gironcoli, P. Pavone et al. · Physical review. B, Condensed matter · 1991 · 1.9K citations

Natural Sciences, Materials Science, Physics +17