Related papers: Electronic structure calculations for PrFe4P12 fil…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
In order to clarify magnetic properties of filled skutterudites, we analyze the Anderson model including seven $f$ orbitals hybridized with an $a_{\rm u}$ conduction band using a numerical technique. For $n$=2 corresponding to Pr-based…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We have performed density functional calculations of the electronic structure and lattice dynamics of the binary skutterudite FeSb$_{3}$. We find that the ground state of FeSb$_{3}$ is a near semi-metallic ferromagnet with $T_{c}=175$~K.…
Recently synthesized quadruple perovskite CuCu$_3$Fe$_2$Re$_2$O$_{12}$ possesses strong ferromagnetism and unusual electron properties, including enhanced electronic specific heat. Application of the first principles electronic structure…
Pr 4f electronic states in Pr-based filled skutterudites PrT4X12(T=Fe and Ru; X=P and Sb) have been studied by high-resolution bulk-sensitive Pr 3d-4f resonance photoemission. A very strong spectral intensity is observed just below the…
First principles calculations are used to investigate electronic band structure and vibrational spectra of pnictogen substituted ternary skutterudites. We compare the results with the prototypical binary composition CoSb$_3$ to identify the…
The filled skutterudite compound SmOs_{4}Sb_{12} was prepared in single crystal form and characterized. The SmOs_{4}Sb_{12} crystals have the LaFe_{4}P_{12}-type structure with lattice parameter a = 9.3085 Angstroms. Specific heat…
Rare 4f^2-based heavy-fermion behaviors have been revealed recently in Pr-based filled skutterudites PrFe4P12 and PrOs4Sb12. Recent studies on the thermal properties on both compounds are reported, putting emphasis on the field-induced…
The electronic structure of the unconventional superconductor UTe$_2$ was studied by resonant photoelectron spectroscopy (RPES) and angle-resolved photoelectron spectroscopy (ARPES) with soft X-ray synchrotron radiation. The partial…
We use the Surface Green Function Matching (SGFM) method and a tight-binding hamiltonian to calculate the (100)-surface electronic band structure and local density of states of the series of Cu-based A^{I}B^{III}C2^{VI} chalcopyrites . We…
Thermal conductivity measurements were performed on single crystal samples of the superconducting filled skutterudite compounds PrOs$_4$Sb$_{12}$ and PrRu$_4$Sb$_{12}$ both as a function of temperature and magnetic field applied…
The best p-type skutterudites so far are didymium filled, Fe/Co substituted, Sb-based skutterudites. Substitution at the Sb-sites influences the electronic structure, deforms the Sb4-rings, enhances the scattering of phonons on electrons…
We report on systematic study of superconducting characteristics and Pr crystalline-electric-field (CEF) levels of filled-skutterudite \pra ($T_{\rm c}$ = 2.33 K). The temperature dependences of the upper critical field $H_{\rm c2}$ and the…
This work presents theoretical calculations of the electrical transport properties of the Ag, Au, and La fractionally filled bulk skutterudites: CoSb3, CoAs3, and CoP3. Density functional theory (DFT), along with projector augmented wave…
We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…
Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
PrCo$_2$Ga$_8$ is an orthorhombic quasi-skutterudite type compound which crystallizes in the CaCo$_2$Al$_8$ structure type, with space group $Pbam$ (No. 55). The Pr$^{3+}$ ion has a site symmetry of $C_s$ which predicts a crystal electric…