Structural, electronic and elastic properties of KCaF{sub 3} and RbCaF{sub 3} for vacuum-ultraviolet-transparent lens materials
- Department of Engineering Chemistry, AUCE(A), Andhra University, Visakhapatnam-530003 (India)
The first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and elastic properties of cubic perovskite-type compounds KCaF{sub 3} and RbCaF{sub 3}. The exchange correlation effects are included through the LDA, GGA and modified Becke-Johnson (mBJ) exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in good agreement with the available data. KCaF{sub 3} and RbCaF{sub 3} have wide and indirect band gaps and they agree with experimental values. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus and Poisson’s ratio are obtained for the first time. KCaF{sub 3} and RbCaF{sub 3} are elastically anisotropic and the B/G ratio indicate that these are ductile materials.
- OSTI ID:
- 22391751
- Journal Information:
- AIP Conference Proceedings, Vol. 1661, Issue 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical Investigation of Structural, Electronic, Magnetic, and Mechanical Properties of Quaternary Heusler Alloys CoVTiX (X = As, Si)
Magnetic, Optoelectronic, and Thermodynamic Properties of Sr{sub 2}CrXO{sub 6} (X = La and Y): Half-Metallic and Ferromagnetic Behavior
Related Subjects
GENERAL PHYSICS
ANISOTROPY
CALCIUM FLUORIDES
CORRELATIONS
CUBIC LATTICES
ELASTICITY
ELECTRONIC STRUCTURE
EQUILIBRIUM
LATTICE PARAMETERS
LENSES
PEROVSKITE
POTASSIUM COMPOUNDS
POTENTIALS
RUBIDIUM COMPOUNDS
SHEAR PROPERTIES
ULTRAVIOLET RADIATION
WAVE PROPAGATION
YOUNG MODULUS