Calculation of the structure properties of the cubic phase of using Full Potential Linearized Augmented Plane wave (FP-LAPW) method.

Document Type : Research Paper

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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.

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References

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Iranian Journal of Applied Physics
Volume 6, Issue 1
January 2016
Pages 73-87

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  • Receive Date: 06 January 2016
  • Revise Date: 06 September 2016
  • Accept Date: 03 October 2016

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