Semiconducting Ba S3 phase featuring v-shape S3 unit at high pressure

Semiconducting Ba S3 phase featuring v-shape S3 unit at high pressure

Pressure-induced structural transformation of known compounds has become an effective routine to obtain new materials. The sulfur motifs that are present in compounds have a considerable effect on their crystal structures and electronic properties. Here, we focus on exploring the evolution of S moti...

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Bibliographic Details
Main Authors: Gao, P. (Author), Liu, S. (Author), Lv, J. (Author), Wang, S. (Author), Wang, Y. (Author), Yang, G. (Author)
Format: Article
Language:English
Published: American Physical Society 2022
Subjects:
Barium
Barium compounds
Bond angle
Calculations
Crystals structures
Effective potential methods
Electronic properties
First principles
High pressure
Phonon softening
Structural phase transition
Structural transformation
Sulfur compounds
Temperature dependent
V-shape
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