Electron localization in the insulating state: Application to crystalline semiconductors - art. no. 115202

Citation
C. Sgiarovello et al., Electron localization in the insulating state: Application to crystalline semiconductors - art. no. 115202, PHYS REV B, 6411(11), 2001, pp. 5202
Citations number
32
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6411
Issue
11
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010915)6411:11<5202:ELITIS>2.0.ZU;2-8
Abstract
We measure electron localization in different materials by means of a "loca lization tensor", based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles f or several tetrahedrally coordinated semiconductors. We discuss the trends in our calculated quantity, and we relate our findings to recent work by ot her authors, We also address the "hermaphrodite orbitals", which are locali zed (Wannier-like) in a given direction, and delocalized (Bloch-like) in th e two orthogonal directions: our tensor is related to the optimal localizat ion of these orbitals. We also prove numerically that the decay of the opti mally localized hermaphrodite orbitals is exponential.