Related papers: Electronic structure of cerium: A comprehensive fi…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
Electronic correlations associated with incipient magnetism have long been recognized as an important factor in stabilizing the largest atomic volume $\delta$ phase of plutonium, yet their strength compared to those in the rare earths and…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…
Simple cubic structure with one atom in the unit cell found in compressed calcium is contrintuitive with regards to traditional view on tendency of transition to densely packed structures on the increase of pressure. To understand this…
Ge$_{1-x}$Fe$_{x}$ (Ge:Fe) shows ferromagnetic behavior up to a relatively high temperature of 210 K, and hence is a promising material for spintronic applications compatible with Si technology. We have studied its electronic structure by…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The occupied and the unoccupied electronic structure of CeAg$_2$Ge$_2$ single crystal has been studied using high resolution photoemission and inverse photoemission spectroscopy respectively. High resolution photoemission reveals the clear…
We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both…
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…
We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…
Results of the first principles study on the electronic structure and magnetism of the superconducting weak ferromagnet Y$_4$Co$_3$, are presented. Using the full potential Korringa-Kohn-Rostoker (FP-KKR) method, densities of states,…
We studied the electronic structure of $\beta$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in…
Single-crystalline CeRh3Si2 was investigated by means of x-ray diffraction, magnetic susceptibility, magnetization, electrical resistivity, and specific heat measurements carried out in wide temperature and magnetic field ranges. Moreover,…
The complex magnetism and transport properties of tetragonal Ce$_3$Cu$_4$As$_4$O$_2$ were examined through neutron scattering and physical properties measurements on polycrystalline samples. The lamellar structure consists of alternating…
Cerium-based intermetallics are currently attracting much interest as a possible alternative to existing high-performance magnets containing scarce heavy rare-earth elements. However, the intrinsic magnetic properties of Ce in these systems…
Recent experimental studies on Fe substituted spinel CoCr$_{2}$O$_{4}$ have discovered multiple functional properties in the system such as temperature and composition dependent magnetic compensation, tunable exchange bias and…
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such…