Exchange-interactions and chemical bonding in CuO by first-principles

Author

Filippetti, Alessio

Author_Institution

Dept. of Phys., Cagliari Univ., Italy

fYear

2005

fDate

4-8 April 2005

Firstpage

1857

Lastpage

1858

Abstract

Calculations based on a novel, self-interaction free density functional scheme for magnetic and strongly-correlated materials were presented. The method was applied to monoclinic, antiferromagnetic (AFM) CuO with 3-dimensionality. The results found the AFM ground state as the lowest energy in agreement with the experiments. Analysis of the electronic properties were also performed and has given explanation on the mechanism regarding the peculiar spin ordering. The low-energy spin excitations which can be fitted into a Heisenberg model including first and second neighbor exchange-interaction parameters were also calculated.

Keywords

Heisenberg model; ab initio calculations; antiferromagnetic materials; band structure; bonds (chemical); copper compounds; density functional theory; exchange interactions (electron); ground states; magnetic structure; 3-dimensional material; CuO; Heisenberg model; antiferromagnetic material; chemical bonding; electronic properties; first neighbor exchange-interaction parameter; first-principles calculations; ground state; low-energy spin excitations; magnetic material; monoclinic material; second neighbor exchange-interaction parameter; self-interaction free density functional scheme; spin ordering; strongly-correlated material; Antiferromagnetic materials; Bonding; Chemicals; Chemistry; Magnetic materials; Magnetic moments; Physics; Solid state circuits; Superconducting magnets; Superconductivity;

fLanguage

English

Publisher

ieee

Conference_Titel

Magnetics Conference, 2005. INTERMAG Asia 2005. Digests of the IEEE International

Print_ISBN

0-7803-9009-1

Type

conf

DOI

10.1109/INTMAG.2005.1464362

Filename

1464362