相关论文: Sensitivity of the electronic and magnetic structu…

The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…

First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO$_3$, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well…

Meta-generalized gradient approximations (meta-GGAs) on the third rung of the functional hierarchy are gaining increasing relevance for the electronic structure. Meta-GGAs are constructed from numerous ingredients including the orbital…

First-principles calculations with the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate detailed electronic and linear optical properties of Sr$_{2}$CuO$_{2}$Cl$_{2}$, which is a classical…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

The electron-phonon and spin-phonon coupling in typical high-T_C cuprates, like LSCO and HBCO are peaked for just a few q-vectors because of the 2-dimensional Fermi surface shape. The activation of few spin-phonon modes compensates for the…

In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent potential…

Thin films of the optimally electron-doped $T'$-phase superconductor La$_{1.89}$Ce$_{0.11}$CuO$_{4\pm \d}$ are investigated by dilute Co doping, formed as La$_{1.89}$Ce$_{0.11}$(Cu$_{1-x}$Co$_{x}$)O$_{4\pm\d}$ (LCCCO) with $x$ = 0.01 --…

The in-plane optical properties of two crystals of the bilayer cuprate \LSxCCO, one with excess Ca and $x=0.10$ and the other with Sr and $x=0.15$, were investigated over the frequency range of 45--25000 cm$^{-1}$. The optical conductivity…

We have performed copper NQR experiments in high temperature superconductors YBa_{2}Cu_{4}O_{8}, YBa_{2}Cu_{3}O_{7}, and La_{2-x}Sr_{x}CuO_{4} (x=0.12 and 0.15), using the stimulated echo technique. The stimulated echo intensity is analyzed…

We study the electronic and magnetic properties of T$_2$AlC (T=Ti and Cr) compounds in the density-functional theory using the generalized gradient approximation (GGA) with consideration of strong Coulomb correlations (GGA+$U$) in the…

In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation (LDA), generalized gradient…

We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…

LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis of density functional calculations, we show that this…

Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…

Superconductivity in the cuprates emerges from an enigmatic metallic state. There remain profound open questions regarding the universality of observed phenomena and the character of precursor fluctuations above the superconducting (SC)…

Sr$_2$RuO$_4$ is a prototypical multi-band superconductor with three bands crossing the Fermi level. These bands exhibit distinct dimensional characteristics, with one quasi-2D $\gamma$-band and two quasi-1D $\alpha$- and $\beta$-bands.…

The iron-based LaFeAsO$_{1-x}$F$_x$ recently discovered by Hosono's group is a fresh theoretical challenge as a new class of high-temperature superconductors. Here we describe the electronic structure of the material and the mechanism of…

We probe the collective magnetic modes of La$_2$CuO$_4$ (LCO) and underdoped La$_{2-x}$Sr$_x$CuO$_4$ (LSCO) by momentum resolved Resonant Inelastic X-ray Scattering (RIXS) at the Cu $L_3$ edge. In LCO the single magnon dispersion measured…

We have performed muon spin relaxation and low field ac-susceptibility measurements in a series of high quality samples of La_{2-x}Sr_xCuO_4 (x=0.08-0.24) as a function of temperature. Superconductivity is found to coexist with low…