相关论文: First principles study of rare-earth oxides

Direct experimental access to orbital states in strongly correlated materials remains a major challenge, despite their central role in driving coupled structural and magnetic phase transitions. In systems where electronic correlations,…

The spin, charge, and lattice degrees of freedom and their interplay in high entropy oxides were intensively investigated in recent years. However, how the orbital degree of freedom is affected by the extreme disorder in high entropy oxides…

Fifteen parameters characterizing the crystal field of rare-earth ions in the RMO$_3$ perovskites (R = Pr, Nd, M = Ga, Co) are calculated by expanding the local Hamiltonian expressed in the basis of Wannier functions into a series of…

We report the magnetic properties strongly varying with the rare-earth elements in the newly found ternary compounds $R$Al$_{0.9}$Si$_{1.1}$, which crystallize in the tetragonal $\alpha$-ThSi$_2$-type structure. For $R$ = Ce the alloy has a…

A density functional theory study of the BiS$_{2}$ superconductors containing rare-earths: \textit{Ln}O$_{1-x}$F$_{x}$BiS$_{2}$ (\textit{Ln} = La, Ce, Pr, and Nd) is presented. We find that CeO$_{0.5}$F$_{0.5}$BiS$_{2}$ has competing…

We have employed resonant x-ray magnetic scattering to specifically probe the magnetic order of the rare-earth ions in multiferroic $\mathrm{TbMn_2O_5}$. Two energy resonances were observed, one originated from the E1-E1 dipolar transition…

The electronic, elastic, structural, thermoelectric and optical parameters of the Pb-based cubic perovskites $PbREO_3\; (RE=Ce,\; Gd,\; Nd)$ were calculated using the WIEN2k Package. The mechanical optimization and structural stabilities…

Our searches for new oxide chalcogenides of rare earths and Fe, Co, Ni, and Zn resulted in preparation of two new compounds Ce2Fe2O3S2 and Pr2Fe2O3S2 which are isostructural to La2Fe2O3Se2 and Sm2Ti2O3Sb2. Crystal structures of the new…

The electronic structure of the ground and some excited states of neutral atoms with the nuclear charge numbers $1\leq Z \leq 10$ and their single positive ions are investigated by means of our 2D mesh Hartree-Fock method for strong…

A new computational scheme is presented based on a combination of the conjugate gradient and the Newton-Raphson method to self-consistently minimize the energy within spin-density functional theory, thus to identify the ground state…

X-ray absorption spectroscopy (XAS) as well as x-ray magnetic circular dichroism (XMCD) and magnetization of hybrid pyrochlore Eu2-xFexTi2O7 were investigated, where the rare earth Eu (4f) was replaced with transition metal Fe (3d) to…

Thermodynamic, structural and electronic properties of isolated copper and iron atoms as well as their complexes with oxygen vacancies in tetragonal lead titanate are investigated by means of first principles calculations. Both dopants…

The effect of rare-earth ions (R = Er^{3+}, Tb^{3+}) with strong spin-orbit coupling on the dielectric properties and the electric polarization induced by local polar phase separation domains in RMn_2O_5 multiferroics has been studied.…

We report a first-principles study of SrFeO$_2$, an infinite-layer oxide with Fe atoms in a perfect square-planar coordination down to essentially 0 K. Our results reveal this striking behavior relies on the double occupation of the…

The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…

The pyrochlore oxides $A_2B_2$O$_7$ exhibit a complex interplay between geometrical frustration, electronic correlations, and spin-orbit coupling, due to the lattice structure and active charge, spin, and orbital degrees of freedom.…

In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured features of both occupied and unoccupied states are reproduced,…

Density functional theory (DFT), including its extensions designed to treat strongly correlated localized electron systems such as DFT+$U$ and DFT+dynamical mean field theory, has proven exceedingly useful in studying the magnetic…

We have performed a systematic first-principles investigation to calculate the structural, electronic, and magnetic properties of PbCrO$_{3}$, CrPbO$_{3}$ as well as their equiproportional combination. The local density approximation…

Crystals of solid solutions Bi(1-x)R(x)FeO(3),here R= La, Dy, Gd, were obtained with x <=0.7. Solid solutions of the stated rare earths, as x is increased from 0 to 0.7, have one and the same sequence of five crystal structures…