Transformation of bonds and redistribution of partial states of valence electrons at ?(?23)-WGe 2 ??(?11b )-WGe 2 high-pressure polymorphic transformation
[ X ]
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Institute of Physics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The electronic properties and phase transition of ?(C11b)-WGe2 and ?(C23)-WGe2 phases were investigated via x-ray emission spectroscopy method and first-principles calculations. The analysis of the comparison of the partial energy distributions of the valence electrons of the ?(C11b)-WGe2 and ?(C23)-WGe2 phases was also studied. The transformation of interatomic bonds during the polymorphic transition ?(C23)-WGe2??(C11b)-WGe2 under comprehensive compression was proposed. The first-principles calculations showed that the phase transition from the ?(C23)-WGe2 phase to the ?(C11b)-WGe2 phase occurs under high pressure. Furthermore, the electronic structure calculations indicate that the considered phases are metallic in nature. The results have revealed that the fine-structure peculiarities of the WL? 5- and GeK? 2-emission bands match well with the main peaks of the partial densities of the W d- and Ge p- electronic states for the both phases.
Açıklama
Anahtar Kelimeler
Electronic Structure, First-principles Calculations, Phase Transition, Tungsten Digermanides, X-ray Emission Band
Kaynak
Physica Scripta
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
98
Sayı
5
