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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010066" target="_blank" >RIV/60076658:12640/09:00010066 - isvavai.cz</a>

Alternative codes found

RIV/67179843:_____/09:00343183

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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. The effect of LDA and GGA on the band structure, density of states, and linear optical properties is very small, while for the nonlinear optical properties, it is very pronounced. Our calculations show that chi((2))(111

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

113

Issue of the periodical within the volume

8

Country of publishing house

US - UNITED STATES

Number of pages

9

Pages from-to

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UT code for WoS article

000263529600031

EID of the result in the Scopus database

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