Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

Abstract

-We give an introduction to the so-called atomic sphere approximation (ASA) for describing and computing band structures and ground-state properties of closely packed crystals. The concepts of canonical bands, potential parameters and partial pressures are explained. As an example we discuss the band structures of the 3d-monoxides which exhibit ionic insulating-(CaO), metallic-(TiO and VO) and antiferromagnetic insulating (MnO) behaviour. The band structures have been calculated self-consistently as functions of the lattice constants and para-, ferro-, and antiferromagnetic spin-polarizations have been allowed for within the local approxi-! mation to the spin-density functional formalism. We find good agreement between the calculated and observed equilibrium lattice constants even for the antiferromagnetic Mott insulators (MnO through NiO) , despite our incorrect description of their ground state.

Electronic band structure of calcium oxide

“…The majority of available theoretical calculations predict a p-bandwidth value within 2-3 eV [9,11,12,13,14,15,16,17,5,18,52]. Our previous calculations [52] give a range from 2.61 to 2.88 eV, which is close to the present, raw LMTO result.…”

“…A number of band structure calculations on CaO have been carried out by various theoretical approaches [8,9,10,11,12,13,14,15,16,17,18,19,20]. At the same time experimental data on the subject are quite limited.…”

The Effect of Electronic Structure on the Phases Present in High Entropy Alloys

“…Within DFT, the total energy difference between two structures (1 and 2) for a particular alloy at a fixed volume can be decomposed into two contributions243637:…”

The complex metal-rich boride Ti1+xRh2−x+yIr3−yB3 (x=0.68, y=1.06) with a new structure type containing B4 zigzag fragments: Synthesis, crystal chemistry and theoretical calculations

“…First principle scalar-relativistic electronic structure calculations and chemical bonding analyses of the optimized structures emanating from VASP calculations were performed by means of the linear muffin-tin orbital method (LMTO) [27]. The LMTO calculations were carried out using the tight binding (TB) representation [28] and the atomic spheres approximation (ASA) [29] as implemented in the STUTTGART TB-LMTO 4.7 program [30]. The electronic energy was calculated via density-functional theory in the generalized gradient approximation (GGA) using the Perdew and Wang parameterization of the exchange-correlation potential [31].…”