Related papers: Hybridization effect on the X-ray absorption spect…
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman…
Magnetic properties of uranium and neptunium compounds showing the coexistence of Kondo screening effect and ferromagnetic order are investigated within the Anderson lattice Hamiltonian with a two-fold degenerate $f$-level in each site,…
We present a low-cost laboratory X-ray absorption spectrometer that uses a conventional X-ray tube source and bent Johann-type crystal monochromators. The instrument is designed for XAS studies in the 4-20 keV range which covers most K…
Electrolyte-based transistors utilizing ionic liquids/gels have been highly successful in the study of charge-density-controlled phenomena, particularly in oxides. Experimental probes beyond transport have played a significant role, despite…
A new LDA+U band calculation is performed on the Kondo insulator material YbB$_{12}$ and an energy gap of about 0.001Ryd is obtained. Based on this, a simple tight-binding model with 5d$\epsilon$ and 4f $\Gamma_8$ orbitals on Yb atoms and…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
We demonstrate a new method of x-ray absorption spectroscopy (XAS) that is bulk sensitive, like traditional fluorescence yield measurements, but is not affected by self-absorption or saturation effects. This measure of XAS is achieved by…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) Dirac-Coulomb Hamiltonian and a modern…
X-ray absorption spectroscopy (XAS) on the O 1s threshold was applied to Bi-based, single crystalline high temperature superconductors (HTc's), whose hole densities in the CuO2 planes was varied by different methods. XAS gives the intensity…
We consider a Hubbard-Anderson model which describes localized orbitals in five different sites hybridized both among themselves and with a continuum of extended states. A square planar geometry with an atom at the center is used to…
Development of materials for electrochemical energy conversion requires a deep understanding of the factors governing chemical and physical rates at submicron length scales. Many workers have sought to develop chemically sensitive in situ…
We apply attosecond transient absorption spectroscopy (ATAS) to explore the effects of a nonzero permanent dipole on electron dynamics at the subfemtosecond scale, exemplified in the polar LiF molecule. In contrast with nonpolar systems, a…
Recently, the EuS/InAs interface has attracted attention for the possibility of inducing magnetic exchange correlations in a strong spin-orbit semiconductor, which could be useful for topological quantum devices. We use density functional…
Using density functional theory (DFT) methods, we have calculated X-ray absorption spectroscopy (XAS) and X-ray circular dichroism (XMCD) spectra in bulk and thin films of Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$. DFT+$U$ methods are…
We report a combined study for the electronic structures of ferromagnetic CeAgSb$_2$ using soft X-ray absorption (XAS), magnetic circular dichroism (XMCD), and angle-resolved photoemission (ARPES) spectroscopies. The Ce $M_{4, 5}$ XAS…
We present a computational study of $L$-edge resonant inelastic x-ray scattering (RIXS) in correlated 3$d$ transition-metal oxides using an $ab$ $initio$ method based on local density approximation + dynamical mean-field theory (DMFT). The…
Experimental evidence both for and against a half-metallic ground-state of the Heusler compound Co2FeSi has been published. Density functional theory based calculations suggest a non half-metallic ground state. It has been argued, that…
Hybrid spin-mechanical systems provide a platform for integrating quantum registers and transducers. Efficient creation and control of such systems require a comprehensive understanding of the individual spin and mechanical components as…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…