TY - JOUR
T1 - Linear optical properties in the projector-augmented wave methodology
AU - Gajdos, Marek
AU - Hummer, Kerstin
AU - Furthmüller, J
AU - Bechstedt, F
N1 - Zeitschrift: Physical Review B - Condensed Matter and Materials Physics
DOI: 10.1103/PhysRevB.73.045112
Coden: PRBMD
Affiliations: Institut für Materialphysik, Center for Computational Materials Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria; Institut für Festkörpertheorie and Theoretische Optik, Friedrich-Schiller-Universität, D-07743 Jena, Germany
Adressen: Gajdo¹, M.; Institut für Materialphysik; Center for Computational Materials Science; Universität Wien; Sensengasse 8/12 A-1090 Wien, Austria
Import aus Scopus: 2-s2.0-33144466298
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2006
Y1 - 2006
N2 - In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previous applications, the longitudinal expression is utilized, resulting in dielectric properties that are largely independent of the applied potentials. The improved accuracy of the present approach is demonstrated by comparing the longitudinal and transversal expressions of the polarizability matrix for a number of cubic semiconductors and one insulator, i.e., Si, SiC, AlP, GaAs, and diamond (C), respectively. The methodology is readily extendable to more complicated nonlocal Hamiltonians or to the calculation of the macroscopic dielectric matrix including local field effects in the random phase or density functional approximation, which is demonstrated for the previously mentioned model systems. Furthermore, density functional perturbation theory is extended to the PAW method, and the respective results are compared to those obtained by summation over the conduction band states. Œ 2006 The American Physical Society.
AB - In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previous applications, the longitudinal expression is utilized, resulting in dielectric properties that are largely independent of the applied potentials. The improved accuracy of the present approach is demonstrated by comparing the longitudinal and transversal expressions of the polarizability matrix for a number of cubic semiconductors and one insulator, i.e., Si, SiC, AlP, GaAs, and diamond (C), respectively. The methodology is readily extendable to more complicated nonlocal Hamiltonians or to the calculation of the macroscopic dielectric matrix including local field effects in the random phase or density functional approximation, which is demonstrated for the previously mentioned model systems. Furthermore, density functional perturbation theory is extended to the PAW method, and the respective results are compared to those obtained by summation over the conduction band states. Œ 2006 The American Physical Society.
U2 - 10.1103/PhysRevB.73.045112
DO - 10.1103/PhysRevB.73.045112
M3 - Article
SN - 1098-0121
VL - 73
JO - Physical Review B
JF - Physical Review B
IS - 4
M1 - 045112
ER -