Kumar, Jagdish and Sharma, Devina and Kumar, Ranjan and Awana, V. P. S. and Ahluwalia, P. K. (2011) Density Functional Study of Perovskite Superconductor MgCNi3. In: INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011), Punjab Univ, Dept Phys, Chandigarh, INDIA, FEB 23-26, 2011 .

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We here report the first principle density functional study of MgCNi 3 which crystallize in cubic perovskite structure having critical transition temperature of 8K. The interesting aspect of this compound is that in normal state it is non magnetic in nature despite conduction electrons in it are derived from partially filled Ni d states, which typically lead to ferromagnetism in metallic Ni and many Ni-based binary alloys. To investigate the detailed microscopic origin of the non magnetic nature we have done density functional based calculations on this compound. The lattice constant is calculated using minimum energy criteria from total energy versus lattice constant plot. By taking the calculated values of lattice constant we have done the precise calculations on the compound using Full Potential Linear Augmented Plane Wave (FP-LAPW) method implemented in ELK code. The electronic density of states is found spin degenerate that corresponds to a non-magnetic ground state. The density of states (DOS) at Fermi level, N(EF) is dominated by Ni-d states. The sharp peak observed just below Fermi level corresponds to van Hove singularity (vHs). The projected density of states (PDOS) suggests a strong hybridization of Ni-3d and C-2p states which is responsible for the observed non magnetic nature of MgCNi3.

Item Type: Conference or Workshop Item (Paper)
Subjects: Materials Science
Depositing User: Mr. Abhishek Yadav
Date Deposited: 22 Nov 2012 08:36
Last Modified: 22 Nov 2012 08:36
URI: http://npl.csircentral.net/id/eprint/836

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