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Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) by first-principles

Munir, J. and Mat Isa, A. R. and Yousaf, M. and Aliabad, H. A. R. and Ain, Q. U. and Saeed, M. A. (2016) Electronic, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) by first-principles. Journal of Magnetism and Magnetic Materials, 416 . pp. 241-246. ISSN 0304-8853

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Abstract

This article reports the electronic, structure, magnetic and optical properties of reduced hybrid layered complex Ni(pyz)V4O10 (pyz=C4H4N2) studied by employing density functional theory with local density approximation (LDA), generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof-96 (PBE) and modified Becke-Johnson (mBJ) exchange-correlation potential and energy. The band structure and density of states of these compounds are also presented. The total density of states (DOS) for up and down spin states clearly split, which means that the exchange interaction causes the ordered spin arrangement. PBE-mBJ calculation reveals a wider band gap in spin down state, which shows a half-metallic electronic character at the equilibrium state. The spin-polarized calculations indicate metallic nature in orthorhombic crystalline phase. It is also noted that the optical conductivity for PBE-mBJ is larger than that of LDA and PBE-GGA. Furthermore, the results show a half-metallic ferromagnetic ground state for Ni(pyz)V4O10 in PBE-mBJ potential. The present results suggest Ni(pyz)V4O10 compound as a potential candidate for the future optoelectronic and spintronic applications.

Item Type:Article
Uncontrolled Keywords:Calculations, Density functional theory, Electronic document exchange, Electronic structure, Energy gap, Ground state, Local density approximation, Magnetic materials, Magnetic properties, Magnetism, Nickel, Optical conductivity, Optical correlation, Strontium compounds, Ab initio calculations, Exchange-correlation potential, Ferromagnetic ground state, Generalized gradient approximations, Magnetic and optical properties, Perdew-burke-ernzerhof, Spintronic applications, Total density of state, Optical properties
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:71979
Deposited By: Fazli Masari
Deposited On:21 Nov 2017 16:17
Last Modified:21 Nov 2017 16:17

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