Theoretical investigation on the magnetic and electronic properties of La2NiIrO6

► The crystal structure and magnetic interaction type of La2NiIrO6 has been determined theoretically. ► The ground state is monoclinic P21/n phase with A-type antiferromagnetic coupling. ► Electron correlation and spin–orbit coupling is found to be very important in predicting the electronic propert...

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Bibliographic Details
Published in:Computational materials science 2012-07, Vol.60, p.149-152
Main Authors: Wang, Jing, Li, Kai, Yu, Bing, Wu, Zhijian
Format: Article
Language:English
Subjects:
Antiferromagnetism
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Correlation
Density functional theory
Electron correlation
Electron density of states and band structure of crystalline solids
Electron states
Electronics
Exact sciences and technology
Joining
La2NiIrO6
Magnetic interaction type
Magnetic properties
Magnetic structure
Perovskites
Physics
Semiconductor compounds
Spin–orbit coupling
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Summary:► The crystal structure and magnetic interaction type of La2NiIrO6 has been determined theoretically. ► The ground state is monoclinic P21/n phase with A-type antiferromagnetic coupling. ► Electron correlation and spin–orbit coupling is found to be very important in predicting the electronic properties. The electronic and magnetic properties of double perovskite La2NiIrO6 were studied by use of the density functional theory and including both the electron correlation and spin–orbit coupling. Monoclinic structure with antiferromagnetic coupling is the most stable among the considered geometric and magnetic structures. Semiconducting behavior is predicted by the simultaneous inclusion of electron correlation and spin–orbit coupling.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2012.03.020