Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0. 5, 1) perovskite compound using density functional theory and Hubbard’ s correction

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Ebrahimi Jaberi r.; MOKHTARI A.

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Journal: Iranian Journal of Physics Research Year:2018 | Volume:18 | Issue:1 Page(s): 151-156

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Title

Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0. 5, 1) perovskite compound using density functional theory and Hubbard’ s correction

Author(s)

Ebrahimi Jaberi r. | MOKHTARI A. | Issue Writer Certificate

Keywords

perovskiteQ2

density functional theoryQ2

Hubbard modelQ2

Vigard's lawQ1

Abstract

In this paper, we have simulated the physical properties of BaMnxMo1-xO3 (x=0, 0. 5, 1) perovskite compound by the density functional theory and Hubbard model, using the Espersso code. To calculate the exchange-correlation potential in the Kohn Sham equations, the generalized gradient approximation (GGA) has been used. Also, because the calculated results indicate that U parameter plays a vital role in determining the electronic characterization in our compound, we have repeated our calculations using the LDA+U instead of the GGA approximation. In both GGA and LDA+U approximations, we have studied the ferromagnetic state of the cubic phase of BaMnxMo1-xO3 (x=0, 0. 5, 1) compound. Then, we have investigated the behaviour of the Lattice Parameter, Cohesive Energy, Total Magnetization and Bulk Module of the corresponding compound for the different values of x. After that, by fitting our results using the second order polynomial function, we have studied the reasons for the deviation from Vegard’ s law for each parameter.

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APA: Copy

Ebrahimi Jaberi, r., & MOKHTARI, A.. (2018). Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0. 5, 1) perovskite compound using density functional theory and Hubbard’ s correction. IRANIAN JOURNAL OF PHYSICS RESEARCH, 18(1 ), 151-156. SID. https://sid.ir/paper/1422/en

Vancouver: Copy

Ebrahimi Jaberi r., MOKHTARI A.. Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0. 5, 1) perovskite compound using density functional theory and Hubbard’ s correction. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2018;18(1 ):151-156. Available from: https://sid.ir/paper/1422/en

IEEE: Copy

r. Ebrahimi Jaberi, and A. MOKHTARI, “Simulation of the physical properties of BaMnxMo1-xO3 (x=0, 0. 5, 1) perovskite compound using density functional theory and Hubbard’ s correction,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 18, no. 1 , pp. 151–156, 2018, [Online]. Available: https://sid.ir/paper/1422/en

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