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First-Principles Calculations with Six Structures of Alkaline Earth Metal Cyanide A(CN)₂ (A = Be, Mg, Ca, Sr, and Ba): Structural, Electrical, and Phonon Properties.

ABSTRACT: This work examines six structures (P4̅3m, P4₂ nm, R3m, P2₁/c, R3̅m, and C2/m) of alkaline earth metal cyanide A(CN)₂ (A = Be, Mg, Ca, Sr, and Ba) using first-principles calculations. The symmetries of P4̅3m, P4₂ nm, and R3m reflect a variation of Pn3̅m, previously reported as occurring on Be(CN)₂ and Mg(CN)₂ in X-ray diffraction studies, while the symmetries of P2₁/c, R3̅m, and C2/m were selected from the P3̅m1 symmetry found using Mg(OH)₂ as the initial structures, with -OH being replaced by -CN. The band stru

SUBMITTER: Leong PK

PROVIDER: S-EPMC9878677 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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First-Principles Calculations with Six Structures of Alkaline Earth Metal Cyanide A(CN)₂ (A = Be, Mg, Ca, Sr, and Ba): Structural, Electrical, and Phonon Properties.

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First-Principles Calculations with Six Structures of Alkaline Earth Metal Cyanide A(CN)2 (A = Be, Mg, Ca, Sr, and Ba): Structural, Electrical, and Phonon Properties.

OmicsDI is part of the ELIXIR infrastructure

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First-Principles Calculations with Six Structures of Alkaline Earth Metal Cyanide A(CN)₂ (A = Be, Mg, Ca, Sr, and Ba): Structural, Electrical, and Phonon Properties.