Related papers: First principles study of rare-earth oxides
SrRu2O6 has unique magnetic properties. It is characterized by a very high N\'eel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
We have applied the bond valence method to cerium oxides to determine the oxidation states of the Ce ion at the various site symmetries of the crystals. The crystals studied include cerium dioxide and the two sesquioxides along with some…
First principles calculations of rare earth (RE)-doped LaSi3N5 host lattice are performed to obtain the electronic structure, the band gap (BG), and the character of electronic transitions. Doping with both trivalent and bivalent RE cations…
The general form of the nearest neighbour exchange interaction for rare earth pyrochlores is derived based on symmetry. Generally, the rare earth angular momentum degeneracy is lifted by the crystal electric field (CEF) into singlets and…
Despite the fact that the terrestrial planets formed from the protoplanetary disk, their compositions show marked departures from that of solar nebula condensates. Metallic cores fix oxygen fugacities ($f$O$_2$s) of the planets to 5…
The crystalline electric field (CEF) is investigated in Pr$_3$Pt$_{23}$Si$_{11}$ and Nd$_3$Pt$_{23}$Si$_{11}$ by neutron spectroscopy (NS). At low temperature, the number of observed CEF excitations is consistent with the orthorhombic…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide…
Neutron scattering studies have been carried out on polycrystalline samples of a series of rare earth intermetallic compounds RCuAs$_2$ (R = Pr, Nd, Dy, Tb, Ho and Yb) as a function of temperature to determine the magnetic structures and…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…
Transition metal oxides exhibit a wide range of tunable electronic properties arising from the complex interplay of charge, spin, and lattice degrees of freedom, governed by their $d$ orbital configurations, making them particularly…
It has been shown that relativistic spin-orbit effects have enormous influence on the electronic structure of the correlated electron systems 3dn. The s-o coupling produces the fine electronic structure with a large number of low- energy, <…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…
Rare-earth ions are characterised by transitions with very narrow linewidths even in solid state crystals. Exceedingly long coherence times have been shown on both spin and optical transitions of rare-earth-ion doped crystals. A key factor,…
It was shown that the divalent rare earth ions (La, Ce, Gd, Tb, Lu, and Y) in cubic sites in alkaline earth fluorides are unstable with respect to electron autodetachment since its d1(eg) ground state is located in the conduction band which…
We report on the electronic ground state of a layered perovskite vanadium oxide Sr$_2$VO$_4$ studied by the combined use of synchrotron radiation x-ray diffraction (SR-XRD) and muon spin rotation/relaxation ($\mu$SR) techniques, where…
A simple theoretical model is developed to describe spin reorientation (SR) transitions in rare-earth orthoferrites and orthochromites RFeO3 and RCrO3. Within a ``single-doublet'' approach, the free energy includes anisotropy contributions…
We use a simplified calculation to demonstrate the equivalence between three different methods for calculating transition line strengths [B.R. Judd and D. R. Pooler, J. Phys. C 15 (1982) 591; G. W. Burdick and M. F. Reid, Phys. Rev. Lett.…