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Title: Structural, electronic and elastic properties of KCaF{sub 3} and RbCaF{sub 3} for vacuum-ultraviolet-transparent lens materials

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.
Authors:
; ; ;  [1] ;  [2]
  1. Modelling and Simulation in Materials Science Laboratory, Department of Physics, Andhra University, Visakhapatnam-530 003 (India)
  2. Department of Engineering Chemistry, AUCE(A), Andhra University, Visakhapatnam-530003 (India)
Publication Date:
OSTI Identifier:
22391751
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1661; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, 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