First principles study of the Be–C co-doped MgB2 system

Su Xiyu; Zhi Xiaofen; Hou Qinying; Cheng Wei; Liu Jiaxue

doi:10.1088/1674-4926/30/11/112001

J. Semicond. > 2009, Volume 30 > Issue 11 > 112001

SEMICONDUCTOR PHYSICS

First principles study of the Be–C co-doped MgB2 system

Su Xiyu, Zhi Xiaofen, Hou Qinying, Cheng Wei and Liu Jiaxue

+ Author Affiliations

DOI: 10.1088/1674-4926/30/11/112001

Abstract: We study the Be–C doped MgB2 system by the first principles method based on density functional theory. The compensation effect between electron type doping and hole type doping is shown in the total density of states on the Fermi level, the real part of optical conductivity, and the number of effective carriers. The compensation mechanisms are discussed. The critical temperatures for different systems are calculated.

Key words: electronic structure

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Su Xiyu, Zhi Xiaofen, Hou Qinying, Cheng Wei, Liu Jiaxue. First principles study of the Be–C co-doped MgB2 system[J]. Journal of Semiconductors, 2009, 30(11): 112001. doi: 10.1088/1674-4926/30/11/112001

Su X Y, Zhi X F, Hou Q Y, Cheng W, Liu J X. First principles study of the Be–C co-doped MgB2 system[J]. J. Semicond., 2009, 30(11): 112001. doi: 10.1088/1674-4926/30/11/112001.

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Received: 18 August 2015 Revised: 18 April 2009 Online: Published: 01 November 2009

We study the Be–C doped MgB2 system by the first principles method based on density functional theory. The compensation effect between electron type doping and hole type doping is shown in the total density of states on the Fermi level, the real part of optical conductivity, and the number of effective carriers. The compensation mechanisms are discussed. The critical temperatures for different systems are calculated.

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