JETIREXPLORE- Search Thousands of research papers



Published in:

Volume 5 Issue 12
December-2018
eISSN: 2349-5162

Unique Identifier

JETIREB06005

Page Number

61-65

Share This Article


Title

A combined LDA, GGA, GGA+U, mBJ study on semiconducting Scandium Nitride

ISSN

2349-5162

Cite This Article

"A combined LDA, GGA, GGA+U, mBJ study on semiconducting Scandium Nitride ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 12, page no.61-65, December 2018, Available :http://www.jetir.org/papers/JETIREB06005.pdf

Abstract

Scandium nitride (ScN) has been studied with respect to its electronic band structure using full-potential linear augmented plane wave (FP-LAPW) method under the Local density approximation, generalised gradient approximation (GGA), GGA+U and modified Beckhe Johnson approximation (mBJ) to illustrate band gap in the material. It has been found that ScN was stable in rock-salt structure in non-magnetic phase. We have estimated its lattice parameter and bulk modulus in this structure, which were found in good agreement with the experimental values. ScN has intriguing nature in different approximations, nevertheless experimentally it had semiconducting nature. In this paper by using the mBJ under the Wien2k code, ScN showed semiconducting nature in its electronic band structure.

Key Words

Cite This Article

"A combined LDA, GGA, GGA+U, mBJ study on semiconducting Scandium Nitride ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 12, page no. pp61-65, December 2018, Available at : http://www.jetir.org/papers/JETIREB06005.pdf

Publication Details

Published Paper ID: JETIREB06005
Registration ID: 233556
Published In: Volume 5 | Issue 12 | Year December-2018
DOI (Digital Object Identifier):
Page No: 61-65
ISSN Number: 2349-5162

Download Paper

Preview Article

Download Paper




Cite This Article

"A combined LDA, GGA, GGA+U, mBJ study on semiconducting Scandium Nitride ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 12, page no. pp61-65, December 2018, Available at : http://www.jetir.org/papers/JETIREB06005.pdf




Preview This Article


Downlaod

Click here for Article Preview