Effect of pressure on structural and elastic properties of strontium oxide

Karil, Poornima; Karma, Nikita; Dager, H. S.; Kaurav, Netram

doi:10.1063/5.0061443

Cited by 1 publication

(1 citation statement)

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“…It possesses a metallic structure in the NaCl (B1) phase, according to theoretical research [12]. Scandium phosphide is a semiconductor that is utilized in highpower, high-frequency applications, as well as laser diodes [13]. The semiconducting properties of binary phosphides has been the subject of a lot of research [4].…”

Section: Introductionmentioning

confidence: 99%

DFT Study of ScP and AlP in B1, B2, and B3 Phases at Ambient Pressure

2022

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Structural, electronic, elastic, and dynamic characteristics of scandium phosphide and aluminium phosphide compounds are studied theoretically. The study has been performed for rock salt (B1), CsCl (B2), and zinc blend (B3). We use the density functional theory, which is based on the plane wave basis and the pseudopotential approach, as implemented in the Quantum Espresso Software package. ScP and AlP exhibits metallic behavior in the B1 and B2 phases. The B3 phase of ScP displays a semiconductor characteristic with a broad and straight band gap at X of (1.617). In AlP, the B3 phase exhibits semiconductor characteristics with an indirect band gap at Г-X of (1.60). Both compounds ScP and AlP on B1, B2, and B3 structures report computed ground state parameters. The zinc blend phase is the most stable of the three phases, according to the findings. Our computed results are in good agreement with earlier investigations. The work presented in this article is related to sustainable development goals (SDGs) to transform our world regarding industry, innovation, and infrastructure.

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Section: Introductionmentioning

confidence: 99%