Fundamental properties of scandium chalcogenides and their alloys: DFT study
作者： A. A. Ahmad , S. Mahmoud , B. Alshafaay , R. Halabi , F. El Haj Hassan
DOI: 10.1007/S12648-019-01382-1
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摘要: The full-potential linearized-augmented plane wave calculations based on density functional theory are performed to study the structural, electronic, optical and thermodynamic properties of scandium chalcogenides ScX (X = S, Se, Te) their ternary alloys at equilibrium as well under pressure. revised Perdew–Burke–Ernzerhof generalized gradient approximation (GGA) is used calculate structural properties. electronic calculated employing GGA modified Becke–Johnson (mBJ) approaches. Moreover, lattice parameters agree with experiment results. structure NaCl-type (B1) undergoes pressure a phase transition CsCl-type (B2) ZnS-type (B3). binary indicate metallic behavior using mBJ scheme. interband contribution investigated by calculating dielectric e1(ω), e2(ω) index refraction n(ω). A quasi-harmonic Debye model applied thermal
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sci-hub.se 参考文章(34)
Purvee Bhardwaj, Sadhna Singh, Computational Electronic Study of ScS Procedia Computer Science. ,vol. 57, pp. 160- 167 ,(2015) , 10.1016/J.PROCS.2015.07.409
J. S. de Almeida, R. Ahuja, Tuning the structural, electronic, and optical properties of BexZn1−xTe alloys Applied Physics Letters. ,vol. 89, pp. 061913- ,(2006) , 10.1063/1.2219341
D D Koelling, B N Harmon, A technique for relativistic spin-polarised calculations Journal of Physics C: Solid State Physics. ,vol. 10, pp. 3107- 3114 ,(1977) , 10.1088/0022-3719/10/16/019
M.A. Blanco, E. Francisco, V. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model☆ Computer Physics Communications. ,vol. 158, pp. 57- 72 ,(2004) , 10.1016/J.COMPHY.2003.12.001
D. X. Li, Y. Haga, H. Shida, T. Suzuki, Y. S. Kwon, Electrical transport properties of semimetallic GdX single crystals (X=P, As, Sb, and Bi). Physical Review B. ,vol. 54, pp. 10483- 10491 ,(1996) , 10.1103/PHYSREVB.54.10483
A Maachou, H Aboura, B Amrani, R Khenata, S Bin Omran, Dinesh Varshney, None, Structural stabilities, elastic and thermodynamic properties of Scandium Chalcogenides via first-principles calculations Computational Materials Science. ,vol. 50, pp. 3123- 3130 ,(2011) , 10.1016/J.COMMATSCI.2011.05.038
G. Vaitheeswaran, V. Kanchana, M. Rajagopalan, Electronic and structural properties of LaSb and LaBi Physica B-condensed Matter. ,vol. 315, pp. 64- 73 ,(2002) , 10.1016/S0921-4526(01)01460-0
N.M. Ravindra, Preethi Ganapathy, Jinsoo Choi, Energy gap refractive index relations in semiconductors An overview Infrared Physics & Technology. ,vol. 50, pp. 21- 29 ,(2007) , 10.1016/J.INFRARED.2006.04.001
Chun-Gang Duan, R F Sabirianov, W N Mei, P A Dowben, S S Jaswal, E Y Tsymbal, Electronic, magnetic and transport properties of rare-earth monopnictides Journal of Physics: Condensed Matter. ,vol. 19, pp. 315220- 315220 ,(2007) , 10.1088/0953-8984/19/31/315220
Suhithi M. Peiris, Michael T. Green, Dion L. Heinz, Jeremy K. Burdett, Experimental and Theoretical Studies of ScS under Pressure. Inorganic Chemistry. ,vol. 35, pp. 6933- 6936 ,(1996) , 10.1021/IC9605027