Electronic band structure calculations on the antiferromagnetic ternary compounds Ce3Ni2X7(X = Ge and Sn) and CeNiGe3
Language
en
Article de revue
This item was published in
Journal of Materials Chemistry. 2003, vol. 13, n° 4, p. 916-920
Royal Society of Chemistry
English Abstract
The electronic structure of the cerium intermetallic systems Ce3Ni2X7(X = Ge and Sn) and CeNiGe3, which are structurally related and antiferromagnetically ordered, are examined both experimentally using X-ray absorption ...Read more >
The electronic structure of the cerium intermetallic systems Ce3Ni2X7(X = Ge and Sn) and CeNiGe3, which are structurally related and antiferromagnetically ordered, are examined both experimentally using X-ray absorption spectroscopy at the Ce LIII-edge as well as theoretically by local spin density functional theory using the augmented spherical wave (ASW) method. The influence of hybridisation of the 4f(Ce) states on the chemical bonding and magnetic behaviour of these ternary compounds is discussed with reference to the densities of states (DOS) projected on to the atomic sites. From this we propose a mechanism to explain the respective behaviours of the cerium atoms at the different crystallographic sites. The magnetic properties are discussed from a spin-only viewpoint; spin–orbit coupling effects are inferred from previous calculations.Read less <
English Keywords
Antiferromagnetic materials
Band structure
Crystal structure-magnetism relationship
Density functional theory
Density of states
Electron hybridization
Electronic structure
Spin-orbit coupling
X-ray spectra
Cerium
Germanium
Nickel
Inorganic compounds
Tin
Origin
Hal imported