相关论文: Electronic structure of the pyrochlore metals Cd2O…

Electronic properties of the metallic pyrochlore oxide Cd2Re2O7 are studied by means of electrical resistivity and Hall measurements. Semimetallic band structures are revealed as expected from band structure calculations. It is found that…

We report a density-functional theory study of the structural and electronic properties of Cd2V2O7 under high-pressure conditions. The calculations have been performed by using first-principle calculations with the CRYSTAL program. The…

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 superconducting pyrochlore oxide Cd2Re2O7 shows a structural transition with inversion symmetry breaking (ISB) at Ts1 = 200 K. A recent theory [L. Fu, Phys. Rev. Lett. 115, 026401 (2015)] suggests that the origin is an electronic…

Angle-resolved photoemission measurements have been performed on Bi2Ir2O7 single crystals, a prototypical example of the pyrochlore iridates. The density of states, the Fermi surface, and the near Fermi level band dispersion in the plane…

We report a first-principles density-functional calculation of the electronic structure and properties of the recently discovered superconducting beta-pyrochlore oxide KOs_2O_6. We find that the electronic structure near the Fermi energy…

Evidence for another phase transition at 120 K in the metallic pyrochlore oxide Cd2Re2O7, following the structural transition at 200 K and followed by the superconducting transition at 1.0 K, is given through resistivity, magnetoresistance,…

Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…

We report a structural phase transition found at Ts = 200 K in a pyrochlore oxide Cd2Re2O7 which shows superconductivity at Tc = 1.0 K. X-ray diffractionexperiments indicate that the phase transition is of the second order, from a…

It is shown that both structural phase transitions in Cd2Re2O7, which occur at T_{s1}=200 K and T_{s2}=120 K, are due to an instability of the Re tetrahedral network with respect to the same doubly degenerate long-wavelength phonon mode.…

We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…

First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

In this review, I present the electronic properties of the beta-pyrochlore oxide CsW2O6 and other related materials. At 215 K, CsW2O6 exhibits an electronic phase transition to a nonmagnetic insulating state, which exhibits a complex…

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…

We have performed photoemission and soft x-ray absorption studies of pyrochlore-type Ru oxides, namely, the filling-control system Sm$_{2-x}$Ca$_x$Ru$_2$O$_7$ and the bandwidth-control system Sm$_{2-x}$Bi$_x$Ru$_2$O$_7$, which show…

The spin-dependent band structure of CoS$_2$ which is a candidate for a half-metallic ferromagnet was investigated by both spin- and angle-resolved photoemission spectroscopy and theoretical calculations, in order to reappraise the…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

Superconducting and structural phase transitions in a pyrochlore oxide Cd2Re2O7 are studied under high pressure by x-ray diffraction and electrical resistivity measurements. A rich P-T phase diagram is obtained, which contains at least two…

The electronic structures of ThCr$_2$Si$_2$ structure BaCu$_2$As$_2$ and SrCu$_2$As$_2$ are investigated using density functional calculations. The Cu $d$ orbitals are located at 3 eV and higher binding energy, and are therefore chemically…