Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA

0343183 - ÚVGZ 2011 RIV US eng J - Journal Article
Reshak, Ali H - Auluck, S. - Kityk, I. V.
Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA.
Journal of Physical Chemistry A. Roč. 113, č. 8 (2009), s. 1614-1622. ISSN 1089-5639. E-ISSN 1520-5215
Institutional research plan: CEZ:AV0Z60870520
Keywords : crystal-structure
Subject RIV: BO - Biophysics
Impact factor: 2.899, year: 2009

We have performed ab inito theoretical calculations of the electronic structure and the linear and nonlinear optical susceptibilities for calcium neodymium oxyborate Ca4NdO(BO3)(3) using two approximations for the exchange correlation (XC) potentials, the local density approximation (LDA) and the generalized gradient approximation (GGA). Our calculations show that this compound is metallic-like, with density of states at the Fermi energy E-F, N(E-F), of 5.95 and 10.33 states/Ry-cell or bare electronic specific heat coefficients of 1.03 and 1.79 mJ/mol-K-2 for LDA and GGA, respectively. The overlap between the valence and conduction bands is strong, resulting in metallic behavior. We found that Nd-s/p/d, Ca-s/p. B-p, and O-s/p states controlled the overlapping around EF.
Permanent Link: http://hdl.handle.net/11104/0005899