相关论文: Drastic changes in electronic, magnetic, mechanica…

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…

Superconductivity and ferromagnetism are generally competing ground states in $d$-electron systems, making their interplay of fundamental interest. We report a comprehensive study of high-quality single- and polycrystalline V$_2$Ga$_5$, a…

The electronic structure of Co/Cu(001) and Fe/Cr(001) magnetic multilayers has been investigated within the local density approximation combined with dynamical mean field theory. Our calculation shows enhanced density of states at the Fermi…

The electronic band structures, density of states plots and magnetic moments of Fe$_{2 }$MnSi, Fe$_{2 }$MnAl, and Co$_{2 }$MnGe are studied by using the first principles calculations. The FM solutions using LSDA without \textit{U} show the…

The variation in local atomic structure and chemical bonding of ZrHx (x=0.15, 0.30, 1.16) magnetron sputtered thin films are investigated by Zr K-edge (1s) X-ray absorption near-edge structure and extended X-ray absorption fine structure…

The electronic structure and chemical bonding in reactively magnetron sputtered ZrHx (x=0.15, 0.30, 1.16) thin films with oxygen content as low as 0.2 at% are investigated by 4d valence band, shallow 4p core-level and 3d core-level X-ray…

Parameters of the energy gap and, consequently, electronic, magnetic and galvanomagnetic properties in different X$_2$YZ Heusler alloys can vary quite strongly. In particular, half-metallic ferromagnets (HMFs) and spin gapless…

We present density functional theory calculations for low-$T_c$ metallic ferromagnet La$_5$Co$_2$Ge$_3$ at ambient and applied pressures. Our investigations reveal that the system is a quasi-one-dimensional ferromagnet with a peculiar…

The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…

The electronic structure of HfZn$_{2}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that HfZn$_{2}$ shows ferromagnetic instability. Large enhancement of the…

K$_x$CoO$_2$ shares many similarities with Na$_x$CoO$_2$, as well as some important differences (no hydration-induced superconductivity has been reported). At $T_{c2}$=20 K, K$_{0.5}$CoO$_2$ becomes an insulator with a tiny optical gap as…

We present the pressure dependence of the electronic and dynamical properties of six different CoGe phases: orthorhombic Cmmm, hexagonal P6/mmm and P$\bar{6}$2m, monoclinic C2/m, cubic P2$_{1}$3, and orthorhombic Pnma. Using…

Magnetic and electronic transport properties of Co$_2$MnZ (Z = Al, Ga, Ge, Si, Sn) Heusler alloys were experimentally investigated. Electrical resistivity, in the temperature range from 4.2 to 300 K, as well as field dependences of the Hall…

Thick film layered magnetoelectric composites consisting of ferromagnetic and ferroelectric phases have been synthesized with nickel ferrite (NFO), cobalt ferrite (CFO), La0.7Sr0.3MnO3 (LSMO), or La0.7Ca0.3MnO3 (LCMO) and lead zirconate…

Using first-principles calculations, we studied Mn$_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg$_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state.…

Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We…

The relativistic energy-band calculations have been carried out for UFeGa_{5}, UCoGa_{5} and URhGa_{5} under the assumption that 5f-electrons are itinerant. A hybridization between the U 5f state and Ga 4p state occurs in the vicinity of…

Tetragonal Mo5PB2 compound, a recently discovered superconductor, belongs to technologically important class of materials. It is quite surprising to note that a large number of physical properties of Mo5PB2, including elastic properties and…

The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…