Record Details


Field	Value

Title	Role of boron p-electrons and holes in superconducting MgB2, and other diborides: A fully relaxed, full-potential electronic structure study

Creator	SINGH, PP

Description	We present the results of fully relaxed, full-potential electronic structure calculations for the new superconductor MgB2, and BeB2, NaB2, and AlB2, using density-functional-based methods. Our results, described in terms of (i) density of states (DOS), (ii) band structure, and (iii) the DOS and the charge density around the Fermi energy E-F, clearly show the importance of B p-band for superconductivity. In particular, we show that around E-F, the charge density in MgB2, BeB2, and NaB2 is planar and is associated with the B plane. For BeB2 and NaB2, we find significant differences in their electronic structure due to differences in the number of valence electrons and the lattice constants a and c.

Publisher	AMERICAN PHYSICAL SOC

Date	2011-07-17T19:27:02Z 2011-12-26T12:50:28Z 2011-12-27T05:35:18Z 2011-07-17T19:27:02Z 2011-12-26T12:50:28Z 2011-12-27T05:35:18Z 2001

Type	Article

Identifier	PHYSICAL REVIEW LETTERS, 87(8), - 0031-9007 http://dx.doi.org/10.1103/PhysRevLett.87.087004 http://dspace.library.iitb.ac.in/xmlui/handle/10054/4820 http://hdl.handle.net/10054/4820

Language	en

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