Počet záznamů: 1
Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA
0343183 - UEK-B 2011 RIV US eng J - Článek v odborném periodiku
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
Výzkumný záměr: CEZ:AV0Z60870520
Klíčová slova: crystal-structure
Kód oboru RIV: BO - Biofyzika
Impakt faktor: 2.899, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0005899