First principles investigations of the electronic structure and chemical bonding of U3Si2C2 - A uranium silicide-carbide with the rare [SiC] unit
Language
en
Article de revue
This item was published in
Chemical Physics Letters. 2012, vol. 550, p. 88-93
Elsevier
English Abstract
The electronic structure of U3Si2C2, with the rare [SiC] unit is examined from ab initio with an assessment of the properties of chemical bonding. We show that plain GGA fails describing the experimental lattice parameters ...Read more >
The electronic structure of U3Si2C2, with the rare [SiC] unit is examined from ab initio with an assessment of the properties of chemical bonding. We show that plain GGA fails describing the experimental lattice parameters and the electronic structure. A better agreement with experiment (crystal determination and magnetic properties) is obtained with the GGA + U method and U = 4 eV. The energy-volume equation of state and the set of elastic constants are obtained showing incompressibility along the c-axis with U-C-Si alignment and a brittle material. Bonding of U1 and U2 selectively with Si and C and Si-C bonds are remarkable.Read less <
English Keywords
Electronic structure
Inorganic compounds
Chemical bonding
Origin
Hal imported