相关论文: Stabilizing intrinsic defects in SnO$_{2}$

We study the hydrogen effect on the electronic, magnetic and optical properties of Cu$_2$O in presence of different dopants (Na, Li and Ti). The electronic properties calculations show that hydrogen changes the conductivity of Cu$_2$O from…

Motivated by recent inelastic neutron scattering experiment we examine magnetic properties of LiV2O4. We consider a model which describes the half-filled localized A1g spins interacting via frustrated antiferromagnetic Heisenberg exchange…

We use a combination of optical spectra, first principles calculations, and energy dependent magneto-optical measurements to elucidate the electronic structure and to study the phase diagram of Ni$_3$V$_2$O$_8$. We find a remarkable…

The discovery of superconductivity in Nd$_{0.8}$Sr$_{0.2}$NiO$_2$ [1] introduced a new family of layered nickelate superconductors that has now been extended to include a range of Sr-doping [2, 3], Pr or La in place of Nd [4-6], and the…

Sr$_2$RuO$_4$, an unconventional superconductor, is known to possess an incommensurate spin density wave instability driven by Fermi surface nesting. Here we report a static spin density wave ordering with a commensurate propagation vector…

Epitaxial thin films of SrTiO$_3$(100) doped with 6% and 12% Ni are studied with resonant angle-resolved photoelectron spectroscopy (ARPES) at the Ti and Ni L2,3-edges. We find that the Ni doping shifts the valence band (VB) of pristine…

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…

The LDA plus Gutzwiller variational method is used to investigate the groundstate physical properties of the newly discovered superconducting KNi2S2. Five Ni-3d Wannier-orbital basis are constructed by the density-functional theory, to…

The magnetic properties of Ho-doped langasites (La:Ho)$_3$Ga$_5$SiO$_{14}$ are dominated by the Ising-like magnetic moments of the Ho$^{3+}$ ions. In their saturated regime, the induced magnetic state breaks both time and space inversion…

Magnetic excitations of the effective spin $S$=1/2 dimerized magnet Ba$_2$CoSi$_2$O$_6$Cl$_2$ have been probed directly via inelastic neutron scattering experiments at temperatures down to 4 K. We observed five types of excitation at 4.8,…

In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…

Measurements of the specific heat on the system Ca$_{1-x}$La$_{x}$MnO$_{3}$ (% $x\leq 0.10$) are reported. Particular attention is paid to the effect that doping the parent compound with electrons by substitution of La for Ca has on the…

Co-based shandite Co$_3$Sn$_2$S$_2$ is a representative example of magnetic Weyl semimetals showing rich transport phenomena. We thoroughly investigate magnetic and transport properties of hole-doped shandites Co$_3$In$_x$Sn$_{2-x}$S$_2$ by…

Layered materials that exhibit magnetic ordering in their pristine form are very rare. Several standard approaches, such as adsorption of atoms, introduction of point defects, and edge engineering, have been developed to induce magnetism in…

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…

The magnetism of C-doped SnO$_{2}$ (001) surfaces is studied using first-principles calculations. It is found that carbon does not induce magnetism in bulk SnO$_{2}$ when located at the oxygen site, but shows a large magnetic moment at the…

The electronic structure of the perovskite La$_{1-x}$Sr$_x$CoO$_3$ has been obtained as a function of Sr substitution and volume from a series of generalized-gradient-corrected, full-potential, spin-density-functional band structure…

We performed density functional theory (DFT)+$U$ and dynamical mean field theory (DMFT) calculations with continuous time quantum Monte Carlo impurity solver to investigate the electronic properties of V$_2$O$_5$ and Li$_x$V$_2$O$_5$ ($x$ =…

We use polarised neutron diffraction to study the induced magnetization density of near optimally doped Ba(Fe0.935Co0.065)2As2 (T_C=24 K) as a function of magnetic field (1<H<9 T) and temperature (2<T<300 K). The T-dependence of the induced…