Comparative Study of the Compressibility of M<sub>3</sub>V<sub>2</sub>O<sub>8</sub> (M = Cd, Zn, Mg, Ni) Orthovanadates

oleh: Daniel Díaz-Anichtchenko, Daniel Errandonea

Format: Article
Diterbitkan: MDPI AG 2022-10-01

Deskripsi

We report herein a theoretical study of the high-pressure compressibility of Cd<sub>3</sub>V<sub>2</sub>O<sub>8</sub>, Zn<sub>3</sub>V<sub>2</sub>O<sub>8</sub>, Mg<sub>3</sub>V<sub>2</sub>O<sub>8</sub>, and Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>. For Cd<sub>3</sub>V<sub>2</sub>O<sub>8</sub>, we also present a study of its structural stability. Computer simulations were performed by means of first-principles methods using the CRYSTAL program. In Cd<sub>3</sub>V<sub>2</sub>O<sub>8</sub>, we found a previously unreported polymorph which is thermodynamically more stable than the already known polymorph. We also determined the compressibility of all compounds and evaluated the different contributions of polyhedral units to compressibility. We found that the studied vanadates have an anisotropic response to compression and that the change in volume is basically determined by the compressibility of the divalent-cation coordination polyhedra. A systematic discussion of the bulk modulus of M<sub>3</sub>V<sub>2</sub>O<sub>8</sub> orthovanadates will also be included.