Electronic Structure and Transport Properties of Doped Lead Chalcogenides from First Principles

Piotr Śpiewak , Krzysztof Kurzydłowski


The structural and electronic properties of lead chalcogenides PbX (X=S, Se, and Te) are investigated by first-principles calculations based on the range-separated hybrid functionals and semilocal generalized gradient approximation. It is found that an accurate band structure description requires the hybrid functional with the spin-orbit coupling included. Using this approach, the band structure of lead telluride and doped lead selenide are calculated, and its influences on the transport properties are discussed.
Author Piotr Śpiewak (FMSE / DMD)
Piotr Śpiewak,,
- Division of Materials Design
, Krzysztof Kurzydłowski (FMSE / DMD)
Krzysztof Kurzydłowski,,
- Division of Materials Design
Journal seriesMRS Advances, ISSN , e-ISSN 2059-8521
Issue year2016
Publication size in sheets0.3
Languageen angielski
Spiewak_2016_MRSA_1_4003.pdf 530.56 KB
Score (nominal)0
Score sourcejournalList
ScoreMinisterial score = 0.0, 17-12-2019, ArticleFromJournal
Ministerial score (2013-2016) = 0.0, 17-12-2019, ArticleFromJournal
Publication indicators WoS Citations = 0; Scopus Citations = 0
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