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Title: Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory
Author: Muñoz Ramos, David
Harrison, N. M.
Illas i Riera, Francesc
Keywords: Estructura electrònica
Propietats magnètiques
Metalls de transició
Teoria del funcional de densitat
Física de l'estat sòlid
Electronic structure
Magnetic properties
Transition metals
Density functional theory
Solid state physics
Issue Date: 2004
Publisher: The American Physical Society
Abstract: The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2004, vol. 69, núm. 8, p. 085115-1-085115-9
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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