Related papers: Electronic structure calculations for PrFe4P12 fil…
We investigated the superconducting order parameter of the filled skutterudite LaPt4Ge12, with a transition temperature of Tc = 8.3 K. To this end, we performed temperature and magnetic-field dependent specific-heat and thermal-conductivity…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
We have studied the electronic structure of the skutterudite compounds Co(Sb$_{1-x}$Te$_{x}$)$_3$ (x= 0, 0.02, 0.04) by photoemission spectroscopy. Valence-band spectra revealed that Sb 5p states are dominant near the Fermi level and are…
Using the numerical renormalization group method, we investigate an extended Anderson model, in which correlated electrons with the $\Gamma_1$(singlet)-$\Gamma4$(triplet) f$^2$ crystalline-electric-field (CEF) configuration hybridize with…
The correlated band theory implemented as a combination of the local density approximation with the exact diagonalization of the Anderson impurity model is applied to PuO$_2$. We obtain an insulating electronic structure consistent with the…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
We have investigated the electronic structure of fluorite Cu$_{2}$Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as with the non-local hybrid PBE0 and HSE approximations. Our results show…
Optical conductivity [s(w)] of Ce-filled skutterudite CeRu4Sb12 has been measured at high pressure to 8 GPa and at low temperature, to probe the pressure evolution of its electronic structures. At ambient pressure, a mid-infrared peak at…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
The prospects for high thermoelectric performance in phosphide skutterudites are investigated based on first principles calculations. We find that stoichiometric CoP_3 differs from the corresponding arsenide and antimonide in that it is…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
Electronic structure calculations using the augmented spherical wave method have been performed for CuRhO2. For this semiconductor crystallizing in the delafossite structure, it is found that the valence band maximum is mainly due to the 4d…
Magnetic excitations of the filled skutterudite PrRu4P12 exhibiting a metal-insulator (M-I) transition at TM-I= 63 K were studied by inelastic neutron scattering experiment. The spectra at temperatures much lower than TM-I are described as…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb$_{3}$ skutterudite and their effect on its electronic structure using Hubbard-corrected density-functional…
X-ray diffraction, electrical resistivity, magnetization, specific heat, and thermoelectric power measurements are presented for single crystals of the new filled skutterudite compound {\CeOsAs}, which reveal phenomena that are associated…