Theoretical investigations on the elastic, electronic and thermal properties of orthorhombic Li2CdGeS4 under pressure
作者： Xiaofeng Li , Weimin Peng , Hongzhi Fu
DOI: 10.1016/J.JALLCOM.2013.07.043
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摘要: Abstract The structural, elastic, electronic, optical and thermal properties of orthorhombic Li 2 CdGeS 4 have been performed by the first-principles plane-wave pseudopotential method. calculated structural parameters elastic constants at zero pressure temperature are in good agreement with available theoretical result. dependence C ij , aggregate modulus B G anisotropies under investigated. By stability criteria, it is predicted that not stable above 8.6 GPa. electronic band structures studied. It found a direct gap induced G–G transition presented, which 2.421 eV (LDA). Moreover, energy (G–G) transforms to indirect (along G–X point) about 4 GPa. refractive absorption indexes suggest strong spectrum appears mostly ultra-violet region, decreases photon high range. Finally, using quasi-harmonic Debye model, heat capacity Gruneisen parameter also obtained successfully.
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sci-hub.se 参考文章(19)
Clas Persson, Electronic and optical properties of Cu2ZnSnS4 and Cu2ZnSnSe4 Journal of Applied Physics. ,vol. 107, pp. 053710- ,(2010) , 10.1063/1.3318468
A. Bouhemadou, R. Khenata, M. Chegaar, S. Maabed, First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3 Physics Letters A. ,vol. 371, pp. 337- 343 ,(2007) , 10.1016/J.PHYSLETA.2007.06.030
R Hill, The Elastic Behaviour of a Crystalline Aggregate Proceedings of the Physical Society. Section A. ,vol. 65, pp. 349- 354 ,(1952) , 10.1088/0370-1298/65/5/307
J.-P Poirier, A Tarantola, A logarithmic equation of state Physics of the Earth and Planetary Interiors. ,vol. 109, pp. 1- 8 ,(1998) , 10.1016/S0031-9201(98)00112-5
C. Rincón, M. Quintero, E. Moreno, Ch. Power, E. Quintero, J.A. Henao, M.A. Macías, G.E. Delgado, R. Tovar, M. Morocoima, X-ray diffraction, Raman spectrum and magnetic susceptibility of the magnetic semiconductor Cu2FeSnS4 Solid State Communications. ,vol. 151, pp. 947- 951 ,(2011) , 10.1016/J.SSC.2011.04.002
V. Milman, B. Winkler, J. A. White, C. J. Pickard, M. C. Payne, E. V. Akhmatskaya, R. H. Nobes, Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study International Journal of Quantum Chemistry. ,vol. 77, pp. 895- 910 ,(2000) , 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C
Yanlu Li, Weiliu Fan, Honggang Sun, Xiufeng Cheng, Pan Li, Xian Zhao, Electronic, optical and lattice dynamic properties of the novel diamond-like semiconductors Li2CdGeS4 and Li2CdSnS4 Journal of Physics: Condensed Matter. ,vol. 23, pp. 225401- ,(2011) , 10.1088/0953-8984/23/22/225401
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria, Lucian A. Constantin, Xiaolan Zhou, Kieron Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Physical Review Letters. ,vol. 100, pp. 136406- ,(2008) , 10.1103/PHYSREVLETT.100.136406
Issei Tsuji, Yoshiki Shimodaira, Hideki Kato, Hisayoshi Kobayashi, Akihiko Kudo, Novel Stannite-type Complex Sulfide Photocatalysts AI2-Zn-AIV-S4 (AI = Cu and Ag; AIV = Sn and Ge) for Hydrogen Evolution under Visible-Light Irradiation Chemistry of Materials. ,vol. 22, pp. 1402- 1409 ,(2010) , 10.1021/CM9022024
Lars Fast, J. M. Wills, Börje Johansson, O. Eriksson, Elastic constants of hexagonal transition metals: Theory Physical Review B. ,vol. 51, pp. 17431- 17438 ,(1995) , 10.1103/PHYSREVB.51.17431