First Principle Study on the Electronic Structure of Borides

Abstract:

This study utilizes accurate first principle method to conduct a comparative study on he electronic structure of multiple borides. State density of the borides is also summarized. It is found that lanthanum boride has special electronic structure characteristics. Therefore, it is presumed that there is high superconducting transition temperature (Tc) in lanthanum boride. This study is able to provide asignificant theoretical reference for further experimental research.

• Periodical: Advanced Materials Research (Volume 1035)
• Pages: 392-395
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1035.392
• Online since: October 2014
• Authors: Yong Quan Chai*
• Keywords: Borides, Electronic Structures, Fermi Energy, State Density

References

[1] Nagamatsu J, et al. [J]. Superconductivity at 39K in Magnesium Diboride. Nature (London), 2001, 410: 63.

[2] Prabhakar P S. [J]. Role of Boron p-Electrons and Holes in Superconducting MgB2, and Other Diborides: A Fully Relaxed, Full-Potential Electronic Structure Study, Phys. Rev. Let, 2001, 87: 087004.

DOI: 10.1103/physrevlett.87.087004

[3] Buzea C, Yamashita T. [J]. Review of the superconducting properties of MgB2, Supercond. Sci. Technol. 2001, 14: R115.

DOI: 10.1088/0953-2048/14/11/201

[4] Li S C, et al. [J]. High pressure synthesis of MgB2superconductor with Tc above 39K. Chinese Physics , 2001, 10: 338.

[5] Prabhakar P S. [J]. Role of Boron p-Electrons and Holes in Superconducting MgB2, and Other Diborides: A Fully Relaxed, Full-Potential Electronic Structure Study , Phys. Rev. Let, 2001, 87: 087004.

DOI: 10.1103/physrevlett.87.087004

[6] Jin C Q, Li S C, Zhu J L, et al. [J]. High critical current density of a MgB2 bulk superconductor high-pressure synthesized directly from the elements, J. Mat. Res. 2002, 17: 525.

DOI: 10.1557/jmr.2002.0073

[7] Inorganic Crystal Structure Database RETRIEVE Version 2. 01 February (1997).

[8] Blaha P, Schwarz K, Madsen G K H, et al. WIEN2K, an Aug-mented Plane Wave + Local Orbitals Program for Calculating Crystal Properties[M]. (Karlheinz Schwarz, Techn. Universit¨ at Wien, Austria), Vienna, AUSTRIA , ©2001 by P. Blaha and K. Schwarz. 2001. ISBN 3-9501031-1-2.

[9] Chai Yong-Quan, Jin Chang-Qing, Liu Bang-Qui. Comparative study on electronic structures of MgB2 –like borides. Acta physica sinica, Vol. 52, No. 11, Noember, (2003).

DOI: 10.7498/aps.52.2883

[10] Zhang Q R 1992 High Temperature Superconductivity (Hangzhou: Zhejiang University Press).