Study of KCaF3 and CsCaF3 Using Hybrids Density Functionals. (2020)

• Record Type: Journal Article
• Authors: Arora, Gunjan; Sharma, Manisha
• Is Part Of: Materials today. Volume 29:Part 2(2020)
• Page Start: 267
• Page End: 274
• Publication Date: 2020
• Subjects: Band Structural Calculations -- Density Functional Theory -- Cubic Perovskites; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.07.272
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: In this paper we present the electronic and elastic properties of cubic perovskites KCaF3 and CsCaF3 using exchange and correlation operators of density functional theory within linear combination of atomic orbitals method. The band structure calculations show an indirect band gap exist in KCaF3 and CsCaF3 with valence band maximum at R point and the conduction band minimum at the Γ point of the irreducible Brillouin zone. The elastic properties such as elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio and anisotropy factor are obtained. The present calculations show that KCaF3 and RbCaF3 are elastically anisotropic and the B/G ratio indicates that KCaF3 passes ductile character and CsCaF3 shows brittle nature