相关论文: DFT study of La$_2$Ce$_2$O$_7$: disordered fluorit…

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,…

High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…

The magnetic properties of the pyrochlore iridate material Eu$_2$Ir$_2$O$_7$ (5$d^5$) have been studied based on the first principle calculations, where the crystal field splitting $\Delta$, spin-orbit coupling (SOC) $\lambda$ and Coulomb…

Elastic neutron scattering, ac susceptibility, and specific heat experiments on the pyrochlores Er$_{2}$Ge$_{2}$O$_{7}$ and Yb$_{2}$Ge$_{2}$O$_{7}$ show that both systems are antiferromagnetically ordered in the $\Gamma_5$ manifold. The…

The question of structural disorder and its effects on magnetism is relevant to a number of spin liquid candidate materials. Although commonly thought of as a route to spin glass behavior, here we describe a system in which the structural…

The oxide pyrochlore Bi$_2$Ti$_2$O$_7$ is in some ways analogous to perovskite PbTiO$_3$, in that Bi$_2$Ti$_2$O$_7$ has two cations, Bi$^{3+}$ and Ti$^{4+}$ in oxidation states that are normally associated with a propensity to off-center.…

The microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete, despite the relevance of this material as an intermediate for the manufacturing of Al-Sc alloys. In a work based on…

The rare earth pyrochlore material Gd2Ti2O7 is considered to be an ideal model frustrated Heisenberg antiferromagnet with additional dipolar interactions. For this system there are several untested theoretical predictions of the ground…

Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…

In this study, the Density of States (DOS) of CeO$_2$ was analyzed in detail using the Density Functional Theory (DFT) method based on VASP software. As an important functional material, CeO$_2$ finds wide applications in catalysis, optics,…

We report a comprehensive investigation of Ln2NiIrO6 (Ln = La, Pr, Nd) using thermodynamic and transport properties, neutron powder diffraction, resonant inelastic x-ray scattering, and density functional theory (DFT) calculations to…

By the first principles calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La$_1$phenanthrene are obtained…

We have studied the correlation between the structural distortion and the electronic/magnetic properties in single-crystalline (Lu,Sc)Fe$_2$O$_4$ (Sc=0.05 and 0.3) by using X-ray diffraction (XRD), magnetic susceptibility, and X-ray…

Polycrystalline samples of RO1-xFxFeAs (0 < x < 0.25) (R = La, Sm, Gd) were investigated by wavelength-dispersive X-ray spectroscopy (WDX) in the electron microscope to determine the composition of the samples, in particular the fluorine…

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…

The formation of ordered phases of dimethyl-disulfide on the Au(111) surface has been investigated by means of Low-Energy Electron Diffraction (LEED), X-ray Photoemission Spectroscopy (XPS), and state-of-the-art Density Functional Theory…

The crystal structure of the layered, perovskite-related LaTiO_3.41 (La_5Ti_5O_{17+\delta}) has been studied by synchrotron powder x-ray diffraction under hydrostatic pressure up to 27 GPa (T = 295 K). The ambient-pressure phase was found…

The synthesis and structural studies on the polycrystalline La1-xBixCrO3 (x =0, 0.2, 0.25, 0.3, 0.35) have been done using XRD and TEM. The results of the Reitveld refinement of XRD data shows that these compounds crystallize in an…

Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…