Topological semimetals in the ZrB5 (B = Se, Te) material class: Weyl points and electronic properties
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Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the present work, the electronic structure, elastic parameters, density of states (partial and total), optical properties, and charge density of ZrB5 (B = Se, Te) have been investigated by means of first principles calculations. The generalized gradient approximation has been used for modeling the exchange -correlation effects. It has been observed that the calculated lattice parameter values are in agreement with the values in the literature. The second -order elastic constants were calculated, and the other related quantities have also been estimated. The electronic band structures and the partial density of states corresponding to these band structures of ZrSe5 and ZrTe5 are examined, and it is understood that ZrTe5 and ZrSe5 are narrow band semiconductors or semimetals. Finally, the electron energy loss function (ELS) spectra and charge density of ZrB(5 )are calculated and interpreted.
Açıklama
15th International Meeting of Ferroelectricity (IMF) -- MAR 26-30, 2023 -- Tel Aviv, ISRAEL
Anahtar Kelimeler
Ab initio calculation, elastic properties, electronic structure, optical properties, charge density
Kaynak
Ferroelectrics
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
618
Sayı
4
