Related papers: Electronic structure calculations for PrFe4P12 fil…

Characteristics of hybridization and multipole orders of $4f$-electrons in Pr skutterudites are explained in terms of a pseudo-quartet composed of crystalline electric field (CEF) singlet and the triplet. It is shown that the contrasting…

Based on the interplay of theory and experiment, a large new family of filled group 9 (Co, Rh and Ir) skutterudites is designed and synthesized. The new materials fill the empty cages in the structures of the known binary CoSb3, RhSb3 and…

Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory is used to analyze the experimental crystal structure, the…

The electronic energy band spectra, as well as partial and total density of electronic states of the crystal argyrodite Ag$_{8}$SnSe$_{6}$ have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code.…

We report the structural and electronic properties of chalcopyrite semiconductors CuInSe2, CuIn2 Se4 and Cu0.5Li0.5InSe2. Our calculation is based on Density functional Theory within tight binding linear muffin-tin orbital (TB-LMTO) method.…

The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…

The filled skutterudite compound \PrOsSb{} exhibits superconductivity below a critical temperature $T_\mathrm{c} = 1.85$ K that develops out of a nonmagnetic heavy Fermi liquid with an effective mass $m^{*} \approx 50 m_\mathrm{e}$, where…

Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…

The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…

We have investigated the surface and bulk electronic structures of the superconducting type-II Dirac semimetal 1T-PdSeTe. The superconducting transition temperature $T_C = 3.2$ K was almost twice as high as $T_C = 1.6$ K in 1T-PdTe$_2$.…

We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…

Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…

Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been…

The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…

The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X=S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method.…

We use scanning tunneling spectroscopy to investigate the filled and empty electronic states of superconducting single-unit-cell FeSe deposited on SrTiO$_3$(001). We map the momentum-space band structure by combining quasiparticle…

The magnetic and electronic properties of Eu2Ru2O7 are discussed in terms of the local ruthenium and europium coordinations, electronic band structure calculations and molecular orbital energy levels. A preliminary electronic structure was…

We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…

The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from hybrid functional is 0.92 eV, which agrees well with…