The Study on Effect of Carbon© on the Electronic Structure of MgBXC(x = 1, 2)

M. A. Afrassa


In this work first principle study on electronic structure calculations for MgBC, and MgB2C is presented. The density functional theory (DFT) as implemented in Quantum-ESPRESSO was used. The band structure and density of state (DOS) is compared with the already reported MgB2. It is clearly observed that the presence of Carbon in both compounds change the Fermi level and the hole bands. In MgB2C the Fermi level is higher than MgBC that results in suppression of Tc in MgB2C. In MgBC the hole band shifted up from gamma to X direction and this may improve superconductivity of the material. Comparison of the DOS at the Fermi level reveals that  MgBC has the highest value (0.9424 state/cell/ev). Using reasonable approximations, the calculated Tc values are, 27.07k and 41.09k for MgB2C and MgBC respectively. This suggests that Carbon(C) has a better contribution than Boron(B) and MgBC is a good candidate for high Tc.

Keywords: Superconductivity, Band structure, Density of state(DOS), Density Functional theory(DFT)

DOI: 10.7176/APTA/83-03

Publication date: February 29th 2020

Full Text: PDF
Download the IISTE publication guideline!

To list your conference here. Please contact the administrator of this platform.

Paper submission email:

ISSN (Paper)2224-719X ISSN (Online)2225-0638

Please add our address "" into your email contact list.

This journal follows ISO 9001 management standard and licensed under a Creative Commons Attribution 3.0 License.

Copyright ©