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<strong>Electronic structure and elastic properties of ATiO3 (A = Ba, Sr, Ca) perovskites: A first principles study</strong>

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Title Statement <strong>Electronic structure and elastic properties of ATiO3 (A = Ba, Sr, Ca) perovskites: A first principles study</strong>
 
Added Entry - Uncontrolled Name Sakhya, Anup Pradhan; Bose Institute
 
Uncontrolled Index Term Density functional theory; Becke-Johnson potential; Perovskite oxides; Elastic constant
 
Summary, etc. <strong>The elastic constants of perovskite oxides ATiO<sub>3</sub> (A = Ba, Sr, Ca) in the cubic phase are calculated using the full-potential linearized augmented plane wave method within the density functional theory in its generalized gradient approximation. The modified Becke-Johnson potential (TB-mBJ) is applied for the electronic structure calculation. The calculated results are used to obtain the Young's modulus, shear modulus, Poisson’s ratio, isotropic shear modulus, longitudinal, transverse and average sound velocities, Zener anisotropy factor, Kleinman parameter and Debye temperature of the systems. The calculated results are compared with the available experimental data.</strong>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2015-04-28 11:10:40
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJPAP/article/view/2984
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 53, ##issue.no## 2 (2015): Indian Journal of Pure & Applied Physics
 
Language Note en
 
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