Elementary energy bands in band structure calculations of some wide-bandgap crystals

Autor:	Konstantin Z. Rushchanskii, M. Sznajder, D. M. Bercha
Rok vydání:	2004
Předmět:	Crystal Chemistry Ab initio quantum chemistry methods Band gap Wide-bandgap semiconductor Ab initio Wyckoff positions Atomic physics Condensed Matter Physics Electronic band structure Topology (chemistry) Electronic Optical and Magnetic Materials
Zdroj:	Scopus-Elsevier
ISSN:	1521-396X 0031-8965
DOI:	10.1002/pssa.200303917
Popis:	Semiconducting Tl 3 AsS 4 crystal was chosen as an example to show that its valence band is composed of the elementary energy bands. Their topology and symmetry obtained in the empty-lattice approximation is confirmed by ab initio band structure calculations. It was shown that these elementary energy bands correspond to the Wyckoff position c in a unit cell. Earlier predictions that the largest electron density distribution is focused in the vicinity of this position, similarly to the case of YAlO 3 and SbSI crystals, is confirmed. A conclusion on the common topology and symmetry of the elementary energy bands in electronic and phonon spectra is presented.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d12b949615adc3f4263aaa7e4db77eef https://doi.org/10.1002/pssa.200303917 Zobrazit plný text záznamu Plný text