Related papers: Structural Transition in Oxidized Ca$_2$N Electren…
It is found that all the zigzag chains except the nonmagnetic (NM) Ni and antiferromagnetic (AF) Fe chains which form a twisted two-legger ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the…
With the proposed Hund's rule correlation picture, i.e. the fluctuating Fe local moments with the As-bridged antiferromagnetic superexchange interactions, the exceptional collapsed tetragonal phase and related phase transitions observed in…
We present a joint theoretical and experimental study of the oxygen $K$-edge spectra for LaFeO$_3$ and homovalent Ni-substituted LaFeO$_3$ (LaFe$_{0.75}$Ni$_{0.25}$O$_3$), using first-principles simulations based on density-functional…
We study the crystalline and electronic properties of the $\textrm{Fe}_{1-x}\textrm{Co}_x\textrm{Se}$ system ($x=0$, 0.25, 0.5, 0.75, and 1.0) using X-ray diffraction, X-ray spectroscopy and density functional theory. We show that the…
We report on near normal infrared reflectivity spectra of ~550 nm thick films made of cosputtered transition metal nanograins and SiO2 in a wide range of metal fractions. Co0.85(SiO2)0.15,with conductivity well above the percolation…
CaV$_2$O$_4$ is a spin-1 antiferromagnet, where the magnetic vanadium ions are arranged on quasi-one-dimensional (1D) zig-zag chains with potentially frustrated antiferromagnetic exchange interactions. High temperature susceptibility and…
The structural properties of the SrFe2As2 and CaFe2As2 compounds have been extensively analyzed by transmission electron microscopy (TEM) from room temperature down to 20K. The experimental results demonstrate that the SrFe2As2 crystal, in…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
The structural, magnetic and resistive properties of (La1-yYy)FeAsO compounds (y = 0.10, 0.20, 0.30) have been investigated by means of X-ray and neutron powder diffraction as well as by resistivity measurements. The temperatures at which…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
The electronic structure of CoO is studied by resonant inelastic soft X-ray scattering spectroscopy using photon energies across the Co 2p absorption edges. The different spectral contributions from the energy-loss structures are identified…
The temperature dependence of the electrical resistivity of the heterostructures consisting of single crystalline LaMnO$_3$ samples with different crystallographic orientations covered by the epitaxial ferroelectric…
In this Thesis, a study of the electronic structure of two Ti-based oxide systems, TiO2 thin films and the ultra-thin LaAlO3-SrTiO3 (LAO-STO) heterojunctions, is given. A weak room-temperature ferromagnetism (FM) has been detected in…
The structural and magnetic properties of ultrathin FeO(111) films on Pt(111) with thicknesses from 1 to 16 monolayers (ML) were studied using the nuclear inelastic scattering (NIS) of synchrotron radiation. Distinct evolution of…
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
Bottom-up synthesis of two-dimensional transition-metal silicates has been challenging due to strong overlayer-substrate interactions, which prevents the exfoliation of the overlayer. Here, using density functional theory calculations, we…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
Disentangling the primary order parameter from secondary order parameters in phase transitions is critical to the interpretation of the transition mechanisms in strongly correlated systems and quantum materials. Here we present a study of…
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX$_{2}$ and M$_{2}$X$_{3}$ (M= Ni, Pd; X= S, Se, Te). These studied materials are classified in three stable phases…