A First Principle Calculation of Full-Heusler Alloy Co2TiAl : LSDA+U Method
Joint Authors
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-08-16
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Abstract EN
We performed the structure optimization of Co2TiAl based on the generalized gradient approximation (GGA) and linearized augmented plane wave (LAPW) method.
The calculation of electronic structure was based on the full-potential linear augmented plane wave (FP-LAPW) method and local spin density approximation exchange correlation LSDA+U.
We also studied the impact of the Hubbard potential or onsite Coulomb repulsion (U) on electronic structure; the values are varied within reasonable limits to study the resulting effect on the physical properties of Co2TiAl system.
The calculated density of states (DOS) shows that half-metallicity of Co2TiAl decreases with the increase in U values.
American Psychological Association (APA)
Rai, D. P.& Thapa, R. K.. 2012. A First Principle Calculation of Full-Heusler Alloy Co2TiAl : LSDA+U Method. ISRN Condensed Matter Physics،Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-469948
Modern Language Association (MLA)
Rai, D. P.& Thapa, R. K.. A First Principle Calculation of Full-Heusler Alloy Co2TiAl : LSDA+U Method. ISRN Condensed Matter Physics No. 2012 (2012), pp.1-5.
https://search.emarefa.net/detail/BIM-469948
American Medical Association (AMA)
Rai, D. P.& Thapa, R. K.. A First Principle Calculation of Full-Heusler Alloy Co2TiAl : LSDA+U Method. ISRN Condensed Matter Physics. 2012. Vol. 2012, no. 2012, pp.1-5.
https://search.emarefa.net/detail/BIM-469948
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-469948