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Calculation of the structure properties of the cubic phase of using Full Potential Linearized Augmented Plane wave (FP-LAPW) method. | ||
فیزیک کاربردی ایران | ||
Article 5, Volume 6, Issue 1, January 2016, Pages 73-87 PDF (799.77 K) | ||
Document Type: Research Paper | ||
DOI: 10.22051/jap.2017.2597 | ||
Authors | ||
Hamdollah Salehi* ; Somayeh Hoseini | ||
Abstract | ||
In this paper,the structural properties(such as lattice constant,bulk modulus,compressibility,...)of cubic phase were theoretically investigated.The calculations have been performed using a Full Potential Linearized Augmented Plane wave (FP-LAPW) method in the framework of density functional theory(DFT) with various Approximations using Wien2k package.The obtained results show that using GGA96 with spin effects is in a better agreement with other theoretical approximations.Besides,density of electronic states has beenstudied in cubic .The results show that,there is a strong covalent band between O-O,Cr-Oand La-O.These results are in good agreement with the published theoretical and experimental data. d in cubic .The results show that,there is a strong covalent band between O-O,Cr-Oand La-O.These results are in good agreement with the published theoretical and experimental data. d in cubic .The results show that,there is a strong covalent band between O-O,Cr-Oand La-O.These results are in good agreement with the published theoretical and experimental data. d in cubic .The results show that,there is a strong covalent band between O-O,Cr-Oand La-O.These results are in good agreement with the published theoretical and experimental data. | ||
Keywords | ||
lattice constant; bulk modulus; density functional theory; FP-LAPW | ||
References | ||
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