Ab initio study of the structural and elastic properties of spinels MgX2O4(X = Al, Ga, In) under pressure
作者： A. Bouhemadou , R. Khenata , F. Zerarga
DOI: 10.1140/EPJB/E2007-00003-1
关键词:
摘要: We perform ab initio calculations using a pseudo-potential plane-wave method based on density functional theory, within the local approximation and generalized gradient approximation, in order to determine predict pressure dependence of structural elastic properties spinel compounds: MgAl2O4, MgGa2O4 MgIn2O4. The results are agreement with available experimental data other theoretical calculations.
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M. Catti, G. Valerio, R. Dovesi, M. Causà, Quantum-mechanical calculation of the solid-state equilibrium MgO+α-Al 2 O 3 ⇄MgAl 2 O 4 (spinel) versus pressure Physical Review B. ,vol. 49, pp. 14179- 14187 ,(1994) , 10.1103/PHYSREVB.49.14179
V Milman, M C Warren, Elastic properties of TiB2and MgB2 Journal of Physics: Condensed Matter. ,vol. 13, pp. 5585- 5595 ,(2001) , 10.1088/0953-8984/13/24/304
U.D. Wdowik, K. Parliński, A. Siegel, Elastic properties and high-pressure behavior of MgAl2O4 from ab initio calculations Journal of Physics and Chemistry of Solids. ,vol. 67, pp. 1477- 1483 ,(2006) , 10.1016/J.JPCS.2006.02.001
Ivan V Afanasyev-Charkin, D Wayne Cooke, Vasily T Gritsyna, Manabu Ishimaru, Kurt E Sickafus, Effects of He+ ion implantation on optical and structural properties of MgAl2O4 Vacuum. ,vol. 58, pp. 2- 9 ,(2000) , 10.1016/S0042-207X(99)00206-7
A. Ibarra, R. Vila, F.A. Garner, Optical and dielectric properties of neutron irradiated MgAl2O4 spinels Journal of Nuclear Materials. ,vol. 233-237, pp. 1336- 1339 ,(1996) , 10.1016/S0022-3115(96)00158-4
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
V Milman, B Winkler, M I J Probert, Stiffness and thermal expansion of ZrB2: an ab initio study Journal of Physics: Condensed Matter. ,vol. 17, pp. 2233- 2241 ,(2005) , 10.1088/0953-8984/17/13/019
D Simeone, C Dodane-Thiriet, D Gosset, P Daniel, M Beauvy, Order-disorder phase transition induced by swift ions in MgAl2O4 and ZnAl2O4 spinels Journal of Nuclear Materials. ,vol. 300, pp. 151- 160 ,(2002) , 10.1016/S0022-3115(01)00749-8
Peter Fischer, Neutronenbeugungsuntersuchung der Strukturen von MgAl-20-4- und ZnAl-20-4-Spinellen, in Abhängigkeit von der Vorgeschichte Zeitschrift Fur Kristallographie. ,vol. 124, pp. 275- 302 ,(1967) , 10.3929/ETHZ-A-000087854
Gualtiero Gusmano, Giampiero Montesperelli, Enrico Traversa, Giulia Mattogno, Microstructure and Electrical Properties of MgAl2O4 Thin Films for Humidity Sensing Journal of the American Ceramic Society. ,vol. 76, pp. 743- 750 ,(1993) , 10.1111/J.1151-2916.1993.TB03669.X