In:
Journal of Applied Physics, AIP Publishing, Vol. 106, No. 3 ( 2009-08-01)
Abstract:
First-principles calculations of the electronic, optical, and lattice dynamics properties of LiInSe2 polymorph were performed with the density functional theory plane-wave pseudopotential method. The results of electronic structure reveal that the different coordinated structure for α-NaFeO2-type LiInSe2 leads to the broadening of density of states and the smaller band gap. Various optical properties, including the dielectric function, reflectivity, absorption coefficient, refractive index, and the energy-loss spectrum as functions of the photon energy were calculated and are found to be in good agreement with experiments. We also presented phonon dispersion relation, zone-center optical mode frequency, density of phonon states, and some thermodynamic properties, such as constant volume heat capacity and Debye temperature. The results show that the α-NaFeO2-type LiInSe2 does not only have special optical properties but also demonstrates special vibrational properties and thermodynamic properties, which may lead to significance research meaning and application value.
Type of Medium:
Online Resource
ISSN:
0021-8979
,
1089-7550
Language:
English
Publisher:
AIP Publishing
Publication Date:
2009
detail.hit.zdb_id:
220641-9
detail.hit.zdb_id:
3112-4
detail.hit.zdb_id:
1476463-5
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