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

• Main Authors: Munir, J., Mat Isa, A. R., Yousaf, M., Aliabad, H. A. R., Ain, Q. U., Saeed, M. A.
• Format: Article
• Published: Elsevier B.V. 2016
• Subjects: QC Physics
• Online Access: http://eprints.utm.my/id/eprint/71979/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-84969822809&doi=10.1016%2fj.jmmm.2016.05.004&partnerID=40&md5=3f5592c85a1bf5966c142a38ed58b7cd

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 (PB...