Dimorphic HT- and LT-TbTiGe: Electronic and magnetic structures and bonding properties from first principles
Language
en
Article de revue
This item was published in
Journal of Magnetism and Magnetic Materials. 2016, vol. 397, p. 275-280
Elsevier
English Abstract
TbTiGe intermetallic compound is characterized by temperature dimorphism with different but related crystal structures with ferromagnetic high temperature (HT) form versus antiferromagnetic low temperature (LT) form. Such ...Read more >
TbTiGe intermetallic compound is characterized by temperature dimorphism with different but related crystal structures with ferromagnetic high temperature (HT) form versus antiferromagnetic low temperature (LT) form. Such different structure properties and magnetic behaviors have been addressed based on DFT computations of cohesive energies, charge transfers, mechanical and chemical properties of the two structures. This is particularly illustrated by harder and less ductile LT-form with stronger Ti–Ge bond and larger charge transfer from Tb and Ti on one hand and Ge on the other hand.Read less <
English Keywords
Intermetallic compounds
Dimorphism
Magnetic orders
DFT
PAW–GGA
Elastic constants
Chemical bonding
Origin
Hal imported