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

We show that charge ordered rare-earth nickelates of the type RNiO3 (R= Ho, Lu, Pr and Nd) are multiferroic with very large magnetically induced ferroelectric (FE) polarizations. This we determine from first principles electronic structure…

Rare-earth (RE) based compounds and alloys are of great interest both for their fundamental physical properties and for applications. In order to tailor the required compounds for a specific task, one must be able to predict the energy…

Sub-oxides with the anti-perovskite structure constitute a large part of the interstitial stabilized compounds with novel chemical and physical properties, especially in the systems containing rare earth elements and/or early transition…

We report inelastic neutron scattering measurements of crystal field transitions in PrFeAsO, PrFeAsO0.87F0.13, and NdFeAsO0.85F0.15. Doping with fluorine produces additional crystal field excitations, providing evidence that there are two…

The local electronic structure of Nd2CuO4 is determined from ab-initio cluster calculations in the framework of density functional theory. Spin-polarized calculations with different multiplicities enable a detailed study of the charge and…

We present the fully relativistic multi-reference configuration interaction calculations of the ground and low-lying excited electronic states of IrO for individual spin-orbit component. The lowest states for four spin-orbit components 1/2,…

A recent experiment reported the first rare-earth binary oxide superconductor LaO ($T_c $ $\sim$ 5 K) with a rock-salt structure [K. Kaminaga et al., J. Am. Chem. Soc. 140, 6754 (2018)]. Correspondingly, the underlying superconducting…

We present the first-principles investigation of the structural, electronic, and magnetic properties of SrCoO$_{3-\delta}$ ($\delta=0, 0.25, 0.5$) to understand the multivalent nature of Co ions in SrCoO$_{3-\delta}$ along the line of…

The effect of rare-earth ions (R = Er$_3^+$, Tb$_3^+$, and Ce$_{3.75}^+$) on the dielectric properties and the electric polarization induced by local polar phase separation domains in solid solutions of R$_{0.8}$Ce$_{0.2}$Mn$_2$O$_5$ (R =…

Interfaces can differ from their parent compounds in terms of charge, spin, and orbital orders and are fertile ground for emergent phenomena, strongly correlated physics, and device applications. Here, we discover that ferroelectric order…

RRhGe (R=Tb, Dy, Er, Tm) compounds have been studied by a number of experimental probes and theoretical ab initio calculations. These compounds show very interesting magnetic and electrical properties. All the compounds are…

Rare earth Manganite Nickelite double perovskites are prepared by solgel assisted combustion route, where, R varies from La, Pr, Nd, Sm, Gd, Tb, Dy, Y, and Ho. The samples have been systematically investigated using powder xray diffraction,…

The recent discoveries of proximate quantum spin-liquid compounds and their potential application in quantum computing informs the search for new candidate materials for quantum spin-ice and spin-liquid physics. While the majority of such…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

Multiferroic materials, particularly rare-earth orthochromates (RECrO$_3$), have garnered significant interest due to their unique magnetic and electric-polar properties, making them promising candidates for multifunctional devices.…

Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…

High entropy oxides (HEOs) are a rapidly emerging class of functional materials consisting of multiple principal cations. The original paradigm of HEOs assumes cationic occupations with the highest possible configurational entropy allowed…

We have performed a systematic first-principles investigation to calculate the electronic structures, mechanical properties, and phonon dispersion curves of NpO$_{2}$. The local density approximation$+U$ and the generalized gradient…

This work presents electronic and magnetic properties of selected members in the cubic Laves phase series Nd1-xPrxCoNi and Ce0.25Pr0.75CoNi, together with the corresponding binary compositions (NdCo2, NdNi2, PrCo2, PrNi2, CeCo2, CeNi2),…

We claim that for calculations of the electronic structure of 3d oxides very strong electron correlations have to be taken into account similarly to those assumed in many-electron crystal field approach. For Co3+ ions in NaxCoO2.yH2O there…