CALCULATION OF ELECTRONIC AND STRUCTURE PROPERTIES OF THE SEMI-CONDUCTOR MGSE BY USING THE FP-LAPW METHOD

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SALEHI H.; NAZARI H.

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Paper Information

Journal: Iranian Journal of Crystallography and Mineralogy Year:2009 | Volume:17 | Issue:3 Page(s): 489-496

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Information Journal Paper

Title

CALCULATION OF ELECTRONIC AND STRUCTURE PROPERTIES OF THE SEMI-CONDUCTOR MGSE BY USING THE FP-LAPW METHOD

Author(s)

SALEHI H. | NAZARI H. | Issue Writer Certificate

Keywords

BULK MODULEQ3

ENERGY BAND STRUCTUREQ3

FP-LAPWQ3

MGSEQ3

Abstract

In this paper, electronic structure, ENERGY BAND STRUCTURE and electronic density in cubic phase for semi-conductor MGSE are studied using WIEN2k package. This employs the Full Potential-Linearized augmented Plane Wave (FP-LAPW) method in the framework of Density Functional Theory (DFT) with generalize different approximations. The results showed a band gap of 2.4 eV at Γ point in the Birrouin zone. The calculated band structure and electronic structure of MGSE agree with the previous experimental and theoretical reports, as do the charge distribution indicated that the bond the Mg and Se is ionic with the one of the properties MGSE.

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APA: Copy

SALEHI, H., & NAZARI, H.. (2009). CALCULATION OF ELECTRONIC AND STRUCTURE PROPERTIES OF THE SEMI-CONDUCTOR MGSE BY USING THE FP-LAPW METHOD. IRANIAN JOURNAL OF CRYSTALLOGRAPHY AND MINERALOGY, 17(3), 489-496. SID. https://sid.ir/paper/4189/en

Vancouver: Copy

SALEHI H., NAZARI H.. CALCULATION OF ELECTRONIC AND STRUCTURE PROPERTIES OF THE SEMI-CONDUCTOR MGSE BY USING THE FP-LAPW METHOD. IRANIAN JOURNAL OF CRYSTALLOGRAPHY AND MINERALOGY[Internet]. 2009;17(3):489-496. Available from: https://sid.ir/paper/4189/en

IEEE: Copy

H. SALEHI, and H. NAZARI, “CALCULATION OF ELECTRONIC AND STRUCTURE PROPERTIES OF THE SEMI-CONDUCTOR MGSE BY USING THE FP-LAPW METHOD,” IRANIAN JOURNAL OF CRYSTALLOGRAPHY AND MINERALOGY, vol. 17, no. 3, pp. 489–496, 2009, [Online]. Available: https://sid.ir/paper/4189/en

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