Author(s):
Diwaker, Samjeet Singh Thakur, Nirmal Singh
Email(s):
diwakerphysics@gmail.com , samar23chem@gmail.com , singhnirmal96@gmail.com
Address:
Diwaker1, Samjeet Singh Thakur2, Nirmal Singh3
1Assistant Professor, Physics, SCVB Govt. College Palampur 176061 India
2Assistant Professor, Chemistry, NSCBM Govt. College Hamirpur177005 India
3Assistant Professor, Mathematics, NSCBM Govt. College Hamirpur177005 India
Published In:
Conference Proceeding, Proceeding of ICAMAS-2025
Year of Publication:
July, 2025
Online since:
July 11, 2025
DOI:
Not Available
ABSTRACT:
In this study, we investigate the structural properties of MIVSb (MI = Li, Na) Heusler alloys using density functional theory (DFT) within the generalized gradient approximation (GGA). Our calculations reveals that the half Heusler MIVSb (MI=Li, Na) alloys display a structure C1b with three different atomic arrangements known as to α, β and γ phases. The α phase of both alloys are dynamically more stable ones. The volume energy diagram predicts that both MIVSb (MI=Li, Na) alloys with space group F-43m (#216) are dynamically more stable in the spin polarised (SP) phase than the non-magnetic (NM). The computed lattice constants (a˳) at symmetry with GGA for both LiVSb and NaVSb half Heusler alloys are 6.3874Å and 6.6475Å respectively.
Cite this article:
Diwaker, Samjeet Singh Thakur, Nirmal Singh. Structural analysis of MIVSb (MI=Li, Na) Heusler Alloy using DFT. Proceeding of ICAMAS-2025. 93-96.
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