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Salehi, H., Hoseini, S. (2016). Calculation of the structure properties of the cubic phase of using Full Potential Linearized Augmented Plane wave (FP-LAPW) method.. Glory of Art (Jelve-y Honar) Alzahra Scientific Quarterly Journal, 6(1), 73-87. doi: 10.22051/jap.2017.2597
Hamdollah Salehi; Somayeh Hoseini. "Calculation of the structure properties of the cubic phase of using Full Potential Linearized Augmented Plane wave (FP-LAPW) method.". Glory of Art (Jelve-y Honar) Alzahra Scientific Quarterly Journal, 6, 1, 2016, 73-87. doi: 10.22051/jap.2017.2597
Salehi, H., Hoseini, S. (2016). 'Calculation of the structure properties of the cubic phase of using Full Potential Linearized Augmented Plane wave (FP-LAPW) method.', Glory of Art (Jelve-y Honar) Alzahra Scientific Quarterly Journal, 6(1), pp. 73-87. doi: 10.22051/jap.2017.2597
Salehi, H., Hoseini, S. Calculation of the structure properties of the cubic phase of using Full Potential Linearized Augmented Plane wave (FP-LAPW) method.. Glory of Art (Jelve-y Honar) Alzahra Scientific Quarterly Journal, 2016; 6(1): 73-87. doi: 10.22051/jap.2017.2597

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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