2006
DOI: 10.1103/physrevb.73.045112
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Abstract: In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave ͑PAW͒ 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 semiconduc… Show more

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Cited by 2,605 publications
(1,865 citation statements)
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References 32 publications
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“…Born effective charge (BEC) tensors were calculated by density functional perturbation theory as implemented in VASP [34]. The same approach has been used in our previous works on ferroelectric properties of BiFeO 3 [35] and BiAlO 3 [36].…”
Section: Resultsmentioning
confidence: 99%
“…Born effective charge (BEC) tensors were calculated by density functional perturbation theory as implemented in VASP [34]. The same approach has been used in our previous works on ferroelectric properties of BiFeO 3 [35] and BiAlO 3 [36].…”
Section: Resultsmentioning
confidence: 99%
“…Born effective charge tensors, high frequency dielectric tensors, and static dielectric tensors (including local field effects) were calculated using density functional perturbation theory (DFPT). 56 Energy surfaces for displacement of the divalent cation were calculated for both a primitive cell and a 2×2×2 supercell, wherein total energy per formula unit was evaluated as a function of rigid cation displacement along the high symmetry directions and of lattice parameter contraction or expansion. For the 2×2×2 supercell study, all symmetrically distinct combinations of high symmetry real-space displacement directions (<100>, <110>, <111>) and high symmetry reciprocal-space vectors (Γ, X, M, R) modulating the displacements from site to site were considered.…”
Section: Methodsmentioning
confidence: 99%
“…For Sb 2 Se 3 and Sb 2 Te 3 , spin-orbit coupling was included to asses its effect on orbital contributions to the top of the valence band (VB) and the bottom of the conduction band (CB), since this is required for DFT studies of TIs. [87] The optical absorption spectra and the optical transition matrices were calculated within the transversal approximation [88]. The Tauc relation states that for a direct allowed transition, the optical band gap of a material can be obtained by plotting (αhν) 2 versus hν and extrapolating (αhν) 2 to zero, as described previously [89].…”
Section: Theory/calculationmentioning
confidence: 99%