First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4 | Zendy

QiJun Liu | Zendy; ZhengTang Liu | Zendy; Liping Feng | Zendy; Hao Tian | Zendy

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First-Principles Study of Electronic Structure and Optical Properties of Tetragonal PbMoO4

Author(s) -

QiJun Liu,

ZhengTang Liu,

Liping Feng,

Hao Tian

Publication year - 2011

Publication title -

isrn condensed matter physics

Language(s) - English

Resource type - Journals

eISSN - 2090-7400

pISSN - 2090-7397

DOI - 10.5402/2011/290741

Subject(s) - pseudopotential , tetragonal crystal system , molar absorptivity , density functional theory , refractive index , electronic band structure , density of states , materials science , band gap , condensed matter physics , attenuation coefficient , electronic structure , plane wave , optical conductivity , dielectric , molecular physics , chemistry , optics , computational chemistry , crystallography , crystal structure , optoelectronics , physics

Using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory (DFT), we have studied the structural, electronic, chemical bonding, and optical properties of tetragonal PbMoO 4 . The obtained structural parameters are in good agreement with experiments. Band structure, density of states, and chemical bonding are calculated and shown. It is found that tetragonal PbMoO 4 is an indirect band gap. The dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and conductivity function are calculated for radiation up to 20 eV.

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