First principles results on TbAl3(BO3)4: A promising magneto-optical material | Zendy

Y. Saeed | Zendy; Nirpendra Singh | Zendy; Udo Schwingenschlögl | Zendy

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First principles results on TbAl3(BO3)4: A promising magneto-optical material

Author(s) -

Y. Saeed,

Nirpendra Singh,

Udo Schwingenschlögl

Publication year - 2011

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.3662176

Subject(s) - refractive index , molar absorptivity , condensed matter physics , dielectric , valence (chemistry) , attenuation coefficient , materials science , magnetic moment , density functional theory , electronic band structure , optics , chemistry , physics , optoelectronics , computational chemistry , organic chemistry

The electronic and optical properties of TbAl3(BO3)4 are determined using density functional theory. The calculated total magnetic moment of 5.96 μB is close to the expected moment of Tb3+. The frequency dependent dielectric function, refractive index, extinction coefficient, absorption, optical reflectivity, and energy loss function are explained in terms of the transitions between the valence and conduction bands. We find very high Kerr angles for ultraviolet light and potential for extension, even into the visible range by band structure design

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