Related papers: Interplay between local structure and electronic p…

We have performed a series of elastic neutron scattering measurements on 1/8-hole doped La$_{1.875}$Ba$_{0.125-x}$Sr$_{x}$CuO$_{4}$ single crystals with {\it x} = 0.05, 0.06, 0.075 and 0.085. % Both charge-density-wave (CDW) and…

Single-crystal x-ray diffraction, density-functional band-structure calculations, and muon spin relaxation ($\mu$SR) are used to probe pressure evolution of the triangular spin-liquid candidate YbMgGaO$_4$. The rhombohedral crystal…

We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate…

Recently, Lee et al. reported the experimental discovery of room-temperature ambient-pressure superconductivity in a Cu-doped lead-apatite (LK-99) (arXiv:2307.12008, arXiv:2307.12037). Remarkably, the superconductivity persists up to 400 K…

We have prepared the complete delafossite solid solution series between diamagnetic CuAlO2 and the t2g^3 frustrated antiferromagnet CuCrO2. The evolution with composition x in CuAl(1-x)Cr(x)O2 of the crystal structure and magnetic…

An electronic structure and magnetic properties analysis of the recently proposed Cu-doped lead apatite is performed. We show that electronic structures of differently Cu-substituted structures are characterized by localized molecular Cu-O…

We report the electronic and local structural investigation of double pervoskites Sr$_{2-x}$La$_x$CoNbO$_6$ ($x=$ 0--1) using x-ray absorption near edge structure (XANES) and extended x-ray absorption fine structures (EXAFS) at the Nb, Co,…

We calculate for La2CuO4 the phonon-induced redistribution of the electronic charge density in the insulating, the underdoped pseudogap and the more conventional metallic state as obtained for optimal and overdoping, respectively. The…

The spin Hamiltonian parameters for the two Cu$^{2+}$ centers $A1$ and $A2$ in the calcined catalysts CuO-ZnO are theoretically investigated using the high order perturbation formulas of these parameters for a $3d^{9}$ ion in tetragonally…

The cuprate material BSCCO-2212 is believed to be doped by a combination of cation switching and excess oxygen. The interstitial oxygen dopants are of particular interest because scanning tunnelling microscopy (STM) experiments have shown…

The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis…

The $A$MnO$_{2}$ delafossites ($A$=Na, Cu), are model frustrated antiferromagnets, with triangular layers of Mn$^{3+}$~spins. At low temperatures ($T_{N}$=65 K), a $C2/m \rightarrow P\overline{1}$ transition is found in CuMnO$_2$, which…

We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal line 1150~K, which is above the minimum of the melting line.…

We computed the optical properties and the folded and unfolded band structure of Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potential approach implemented in the ABINIT electronic structure package within the…

Thin films of Co-TiO2 are deposited on silicon and quartz substrates using Pulse Laser Deposition (PLD) process at various oxygen partial pressures ranging from 6.6 x 10-3 Pascals (Pa) to 53 Pa. Crystal structure, transport and magnetic…

The effect of substituting iron and zinc for cobalt in CaBaCo$_4$O$_7$ has been investigated using neutron diffraction and x-ray absorption spectroscopy. The orthorhombic distortion present in the parent compound CaBaCo$_4$O$_7$ decreases…

The local atomic disorder and the electronic structure in the environment of manganese atoms in LaMnO_3 has been studied by x-ray absorption spectroscopy, over a temperature range (300K to 870K) covering the orbital ordering transition…

Inelastic x-ray scattering (IXS) was used to study the Cu-O bond-stretching vibrations in the static stripe phase compound La1.48Nd0.4Sr0.12CuO4. It was found that the intrinsic width in Q-space of the previously reported huge anomalous…

The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…

The electronic structure of the ferromagnetic semiconductor EuO is investigated by means of spin- and angle-resolved photoemission spectroscopy (spin-ARPES) and density functional theory. EuO exhibits unique properties of hosting both…