TY - JOUR

T1 - Electronic structure of alkali-metal fluorides, oxides, and nitrides

T2 - density-functional calculations including self-interaction corrections

AU - Baumeier, B.

AU - Krüger, P.

AU - Pollmann, J.

AU - Vajenine, G.V.

PY - 2008/9/23

Y1 - 2008/9/23

N2 - The recently synthesized compound Na3 N has experimentally been shown to be semiconducting much in contrast to the outcome of standard density-functional theory calculations which find Na3 N to be metallic. To address this obvious contradiction, we have systematically investigated the electronic structure of Na3 N by density-functional calculations employing self-interaction-corrected pseudopotentials which have been shown before to yield results in much better agreement with experiment than standard local-density calculations. To assess the usefulness of such pseudopotentials for a broader class of related materials, we have carried out, in addition, a comparative ab initio study of the electronic structure of the nine alkali-metal fluorides MF, oxides M2 O, and nitrides M3 N with M=Li, Na, and K. We arrive at valence and conduction bands that are in good agreement with the restricted results available in the literature from calculations going beyond the local-density approximation and from experiment. In particular, Na3 N turns out to be clearly semiconducting, as observed in experiment.

AB - The recently synthesized compound Na3 N has experimentally been shown to be semiconducting much in contrast to the outcome of standard density-functional theory calculations which find Na3 N to be metallic. To address this obvious contradiction, we have systematically investigated the electronic structure of Na3 N by density-functional calculations employing self-interaction-corrected pseudopotentials which have been shown before to yield results in much better agreement with experiment than standard local-density calculations. To assess the usefulness of such pseudopotentials for a broader class of related materials, we have carried out, in addition, a comparative ab initio study of the electronic structure of the nine alkali-metal fluorides MF, oxides M2 O, and nitrides M3 N with M=Li, Na, and K. We arrive at valence and conduction bands that are in good agreement with the restricted results available in the literature from calculations going beyond the local-density approximation and from experiment. In particular, Na3 N turns out to be clearly semiconducting, as observed in experiment.

UR - http://www.scopus.com/inward/record.url?scp=54049114244&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.78.125111

DO - 10.1103/PhysRevB.78.125111

M3 - Article

AN - SCOPUS:54049114244

SN - 1098-0121

VL - 78

JO - Physical Review B

JF - Physical Review B

IS - 12

M1 - 125111

ER -