Related papers: Electronic structure of pristine and Ni-substitute…
The non-equilibrium cation site occupancy in nanosized zinc ferrites (6-13 nm) with different degree of inversion (0.2 to 0.4) was investigated using Fe and Zn K-edge x-ray absorption spectroscopy XANES and EXAFS, and magnetic measurements.…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
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…
The ground state and excited state properties of the perovskite LaMnO$_3$ are calculated based on the generalized-gradient-corrected relativistic full-potential method. The electronic structure, magnetism and energetics of various spin…
We present a comprehensive ellipsometric study of an untwinned, nearly stoichiometric LaMnO_3 crystal in the spectral range 1.2-6.0 eV at temperatures 20 K < T < 300 K. The complex dielectric response along the b and c axes of the Pbnm…
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 ground-state 4f fine-structure levels in the intrinsic optical transition gaps between the 2p and 5d orbitals of lanthanide sesquioxides (Ln2O3, Ln=La...Lu) were calculated by a two-way crossover search for the U parameters for DFT+U…
Three fundamentally different electronic structures for 3d electron states in LaMnO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic-like crystal-field approach that yields the…
The electronic structure of Pr$_{1-x}$Ca$_x$MnO$_3$ has been investigated using a combination of first-principles calculations, X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), electron-energy loss spectroscopy…
Effect of oxygen off-stoichiometry on the structural and magnetic properties of La0.15Sr0.85MnO3-d (d = 0.02,0.14) has been studied employing low-temperature x-ray diffraction, calorimetry, electrical-transport and magnetization. The nearly…
Structural investigation on $Co_{3-x}Mn_xTeO_6$; ($0 \lt x \le 2$) solid solutions as a function of Mn concentration using Synchrotron X-ray diffraction (SXRD) and XANES measurements are presented. Phase diagram obtained from Rietveld…
We report an experimental and theoretical analysis of the sqrt(3)x sqrt(3)-R30 and 2x2 reconstructions on the NiO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
The electronic structure of the A-type antiferromagnetic insulator LaMnO3 is investigated by the GW approximation. The band gap and spectrum are in a good agreement with experimental observation. The on-site/off-site dynamical screened…
We determine the structural relaxations around paramagnetic impurities (Ti, Cr, Fe) in corundum (alpha-Al2O3), by combining x-ray absorption near edge structure (XANES) experiments and ab initio calculations. The structural relaxations are…
We investigate the role of ligand states in the electronic properties of CaFe2As2 using high-resolution hard x-ray photoemission spectroscopy (HAXPES) at different sample temperatures. Experimental results indicate that the binding energy…
Advanced X-ray spectroscopic techniques are widely recognized as state-of-the-art tools for probing the electronic structure, bonding, and chemical environments of the heaviest elements in the periodic table. In this study, we employ X-ray…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
Coupling between spin, orbital, charge, and lattice degrees of freedom in transition-metal oxides produces a variety of electronic and magnetic phenomena of importance for future technologies. Here, we explore the electronic band structure…
Employing a first-principles and model Hamiltonian approach, we work out the electronic properties of polar-polar LaVO$_3$/KTaO$_3$ (LVO/KTO, 001) heterostrctures, with up to six layers of KTO and five layers of LVO. Our analyses indicate…
We report on XANES and EXAFS measurements of SmNiO3 from 20 K to 600 K and up to 38 GPa at the Ni K- and Sm L3- edges. A multiple component pre- Ni K-edge tail is understood originating from 1s transitions to 3d-4p states while a post-edge…