Related papers: NMR experiments and electronic structure calculati…

The magnetic structure and metal-insulator transition in antiferromagnetic (AFM) BaMn2As2 and Ba1-xKxMn2As2 single crystals have been investigated by 55Mn and 75As nuclear magnetic resonance (NMR) measurements. In the parent AFM insulator…

We present a novel model to calculate vertical transport properties such as conductance and current in unintentionally disordered double barrier GaAs-Al$_x$Ga$_{1-x}$As heterostructures. The source of disorder comes from interface roughness…

We present a detailed comparison of the electronic structure of BaFe2As2 in its paramagnetic and antiferromagnetic (AFM) phases, through angle-resolved photoemission studies. Using different experimental geometries, we resolve the full…

The chiral magneto-electric compound Ni3TeO6 is investigated through temperature-dependent synchrotron-based powder x-ray diffraction and x-ray absorption spectroscopy between 15 to 300 K. Our work provides direct evidence for the…

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…

Bilayer antiferromagnets CrX$_{3}$ (X $=$ Cl, Br, and I) are promising materials for spintronics and optoelectronics that are rooted in their peculiar electronic structures. However, their bands are often hybridized from the interlayer…

We report a comprehensive study of electronic band structure for single-layer (SL) and bilayer (BL) RP-nickelates probed by in-situ HP X-ray absorption near edge spectroscopy (XANES). At ambient pressure (AP), the energy splitting delta_E…

The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6…

Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…

A systematic electronic structure analysis was conducted for M(L)$_n$ molecular electrides and their corresponding alkalide units M(L)$_n$M' (M/M' = Na, K and L = Tren, Azacryptand, TriPip222 and $n$ = 1, 2). All complexes belong to the…

We report comprehensive high-accuracy molecular dynamics simulations using the ReaxFF forcefield to explore the structural changes that occur as Au nanowires are elongated, establishing trends as a function of both temperature and nanowire…

19F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated using the GIPAW method. When using PBE exchange correlation…

We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…

Nuclear magnetic resonance (NMR) techniques have been used to study the static and dynamic microscopic properties of the Weyl semimetal NbP. From a complete analysis of the angular dependence of the $^{93}$Nb-NMR spectra in a single…

We have investigated the electronic structure of Ba4NbIr3O12 within the density-functional theory (DFT) using the generalized gradient approximation while considering strong Coulomb correlations (GGA+U) in the framework of the fully…

The LnSbTe (Ln = Lanthanides) family, like isostructural ZrSiS type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we…

The ternary semiconductor AgInTe$_2$ is a thermoelectric material with chalcopyrite-type structure that transforms reversibly into a rocksalt-type structure under high pressure. Nuclear magnetic resonance (NMR) is considered to provide…

We have investigated the electronic structure of Ba$_5$AlIr$_2$O$_{11}$ within the density functional theory using the generalized gradient approximation while considering strong Coulomb correlations in the framework of the fully…

In metallic nanoparticles, the different electronic environment seen by each magnetic nucleus produces a distribution of Knight shifts of the NMR frequencies which is observed as an inhomogeneously broadened lineshape. We study the…

We present results of inelastic neutron scattering experiments performed for the compound Magnetic and neutron spectroscopic properties of the tetrameric nickel compound $[Mo_{12}O_{28}(\mu_2-OH)_9(\mu_3-OH)_3{Ni(H_2O)_3}_4] $\cdot$…