期刊
MATERIALS RESEARCH EXPRESS
卷 3, 期 9, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/2053-1591/3/9/095701
关键词
oxygen vacancy; transport; resistivity; Bader charge analysis; covalency metric
资金
- Ministry of Earth Science, Govt of India [MoES/16/48/09-RDEAS (MRDM5)]
Density functional theory with appropriate functional has been employed to investigate the metal to insulator transition in oxygen deficient LaNiO3-x (x = 0.0, 0.25, 0.5, 1.0) compounds. While the metallic nature of LaNiO3 is characterized by the low temperature Fermi liquid behavior of resistivity and a finite density of states at the Fermi level, the density of states and the transport properties clearly identify LaNiO2.75 as a semiconductor, and LaNiO2.5 as an insulator, which is followed by another insulator to semiconductor transition with further increase of x to '1' in LaNiO2. This oxygen vacancy controlled metal to insulator transition is explained on the basis of non-adiabatic polaronic transport. From the covalency metric calculation of the chemical bonding and the Bader charge transfer analysis, this metal to insulator transition is attributed to the enhanced covalent part in the chemical bonding and reduced charge transfer from Ni to O atoms in LaNiO3-x compounds.
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