Ab Initio Calculations of Magnetic Properties of Perovskite Surfaces and Heterostructures

Sergey Dunaevsky; Evgeny Mikhailenko

doi:10.4028/www.scientific.net/MSF.845.105

Paper Titles

Monte Carlo Simulation of Thin Magnetic Films Critical Behavior
p.89

Exact Solution of 1D Ising Model on Linear Chain with Arbitrary Spin
p.93

Influence of the Surface on the Thermodynamic and Magnetic Properties of the Anisotropic Ising Model with Competing Interactions
p.97

Description of Dimensional Change for Energy and Magnetic Properties of Ultrathin Magnetic Films Based on Critical Behavior Characteristics
p.101

Ab Initio Calculations of Magnetic Properties of Perovskite Surfaces and Heterostructures
p.105

Frustrations and Phase Transitions in Low-Dimensional Magnetic Systems
p.111

Spiral Magnetism and Non-Uniform States in the Anderson Lattice Model
p.117

Diffuse Scattering on Ising Chain with Competing Interactions
p.122

Magnetism of Fe-Al Alloys in Spin Density Fluctuation Theory
p.126

HomeMaterials Science ForumMaterials Science Forum Vol. 845Ab Initio Calculations of Magnetic Properties of...

Ab Initio Calculations of Magnetic Properties of Perovskite Surfaces and Heterostructures

Abstract:

The results of "ab-initio" calculations of spin - polarized electronic structure, total energy and the local atomic magnetic moments of some manganite surfaces are presented. A slab consisting of one, three, five or, in some cases, seven layers of Mn-O atoms. is used to model the CaMnO₃(CMO), LaMnO₃ (LMO) (001) surface. Total energies calculations of magnetic properties of manganites surfaces were performed using density-functional theory (DFT) and the pseudopotential method. We have found that on the surface layers without structural optimization manganese atomic magnetic moment is higher than in the bulk and “dead layers”, where all the local moments are zero, have not been found. All the above ultrathin films appeared ferromagnetic semimetals with almost complete polarization of DOS near the Fermi level.

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Periodical:

Materials Science Forum (Volume 845)

Pages:

105-110

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.845.105

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Online since:

March 2016

Authors:

Sergey Dunaevsky*, Evgeny Mikhailenko

Keywords:

Electronic Structure, First Principles Calculations, Magnetic Structure, Manganites, Semimetals, Spin Polarization, Surface

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