Related papers: Electronic Structure Calculations of CeRh$_{3}$B$_…
We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…
The electronic structure of layered Sr$_{3}$Ru$_{2}$O$_{7}$ in its orthorhombic structure is investigated using density functional calculations. The band structure near the Fermi energy, consists of Ru $% t_{2g}$ states hybridized with O…
Results are reported for the $f$-electron intermetallic CeAuAl$_4$Ge$_2$, where the atomic arrangement of the cerium ions creates the conditions for geometric frustration. Despite this, magnetic susceptibility measurements reveal that the…
A version of the configuration interaction method, which has been recently developed to deal with large number of valence electrons, has been used to calculate magnetic dipole and electric quadrupole hyperfine structure constants for a…
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$d$…
The temperature dependence of the electronic structure of CeBi arising from two types of antiferromagnetic transitions based on optical conductivity ($\sigma(\omega)$) was observed. The $\sigma(\omega)$ spectrum continuously and…
PdCrO$_2$ is material which has attracted interest due to the coexistence of metallic conductivity associated with itinerant Pd 4d electrons and antiferromagnetic order arising from localized Cr spins. A central issue is determining to what…
The anisotropic electronic structure responsible for the antiferromagnetic transition in CeRu$_2$Al$_{10}$ at the unusually high temperature of $T_0$ = 28 K was studied using optical conductivity spectra, Ce 3d X-ray photoemission spectra,…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
We used fully correlated ab initio calculations to determine the effective parameters of Hubbard and t - J models for the thermoelectric misfit compound $\rm Ca_3Co_4O_9$. As for the $\rm Na_xCoO_2$ family the Fermi level orbitals are the…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
The electronic structure of Ce2 is studied in a valence bond model with two 4f electrons localized at two cerium sites. It is shown that the low-lying energy spectrum of the simplest cerium chemical bond is determined by peculiarities of…
The magnetic structure of the heavy fermion antiferromagnet CeRhIn5 is determined using neutron diffraction. We find a magnetic wave vector q_M=(1/2,1/2,0.297), which is temperature independent up to T_N=3.8K. A staggered moment of 0.374(5)…
The ferromagnetic properties of the spin-1 BEG model on finite-size Cayley tree are investigated using the exact recursion method. The spontaneous magnetization of the system is studied in detail for different values of the reduced…
The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…
We present thermoelectric power (TEP) studies under pressure and high magnetic field in the antiferromagnet CeRh2Si2 at low temperature. Under magnetic field, large quantum oscillations are observed in the TEP, S(H), in the…
We use high-resolution angle-resolved photoemission spectroscopy to investigate the electronic structure of the antiferromagnetic heavy fermion compound CePt2In7, which is a member of the CeIn3-derived heavy fermion material family. Weak…
The electronic structure of the newly discovered superconducting perovskite MgCNi$_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…