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http://hdl.handle.net/2445/10819
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 http://dx.doi.org/10.1103/PhysRevB.69.085115 |
It is part of: | Physical Review B, 2004, vol. 69, núm. 8, p. 085115-1-085115-9 |
URI: | http://hdl.handle.net/2445/10819 |
Related resource: | http://dx.doi.org/10.1103/PhysRevB.69.085115 |
ISSN: | 0163-1829 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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