相关论文: Hybridization effect on the X-ray absorption spect…
Motivated by recent experiments of a novel 5$d$ Mott insulator in Sr$_2$IrO$_4$, we have studied the two-dimensional three-orbital Hubbard model with a spin-orbit coupling $\lambda$. The variational Monte Carlo method is used to obtain the…
The effect of quantum dot shape on the hole energy spectrum and optical properties caused by the interlevel charge transition based on the 4x4 Hamiltonian has been studied for the GaAs quantum dot in the AlAs semiconductor matrix.…
Martensitic and magnetic properties of ferromagnetic shape memory alloys are known to depend up on structural modulations and associated changes in the Fermi surface. These modulations although periodic and spanning over multiple unit…
The electronic structure of SrRuO$_3$ thin film with thickness from 50 to 1 unit cell (u.c.) is investigated via the resonant inelastic x-ray scattering (RIXS) technique at the O K-edge to unravel the intriguing interplay of orbital and…
We investigate the core-level ionization energies of the bare uranyl ion (UO$_2^{2+}$) and its interaction with X-rays when it is hosted in the Cs$_2$UO$_2$Cl$_4$ crystalline environment using a recent implementation of the…
An isolated calcium (Ca) atom has empty d-orbitals under ambient conditions. However, s-d band hybridization has been observed in both elemental Ca and compounds by manipulating thermodynamic conditions. Here, we reveal that the Ca 3d-band…
In heavy-fermion compounds, the dual character of $f$ electrons underlies their rich and often exotic properties like fragile heavy quasipartilces, variety of magnetic orders and unconventional superconductivity. 5$f$-electron actinide…
The transition metal K-edge x-ray absorption near edge structure (XANES) studies have been carried on LaBO3 (B=Mn, Fe, Co, Ni), La2CuO4 and SrMnO3 compounds. The theoretical spectra have been calculated using transition metal (TM) 4p…
p-d hybridization of transition metal impurities in a semiconductor host is the mechanism that couples valence-band electrons and localized spins. We use scanning tunneling microscopy and spectroscopy combined with density functional theory…
The single-band high-efficiency light absorption of nanostructures finds extensive applications in var ious fields such as photothermal conversion, optical sensing, and biomedicine. In this paper, a vertically stacked nanohybrid structure…
The quantum spin Hall effect has been predicted theoretically and observed experimentally in InAs/GaSb quantum wells as a result of inverted band structures, for which electron bands in InAs layers are below heavy hole bands in GaSb layers…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
The impact of both confinement and electron correlation on generalized oscillator strengths (GOS's) of endohedral atoms, A@C60, is theoretically studied choosing the Xe@C60 4d, 5s, and 5p fast electron impact ionization as the case study.…
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant ($\lambda$) averaged XC hole $\bar{n}_\text{xc}(\mathbf{r},\mathbf{r}')$, representing the probability…
The elastic properties of URu$_2$Si$_2$ in the high-magnetic field region above 40 T, over a wide temperature range from 1.5 to 120 K, were systematically investigated by means of high-frequency ultrasonic measurements. The investigation…
Phase transitions of solids and structural transformations of molecules are canonical examples of important photo-induced processes, whose underlying mechanisms largely elude our comprehension due to our inability to correlate electronic…
We report a new theoretical method for X-ray absorption spectroscopy (XAS) in condensed matter which is based on the multi-channel multiple scattering theory of Natoli et al. and the eigen-channel R-matrix method. While the highly flexible…
The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence…
Kondo lattice systems, in which localized magnetic moments coherently hybridize with itinerant electrons, exhibit a rich landscape of emergent quantum phenomena. Within this framework, the hybridization strength itself has been…
The ability to control absorption by modifying the polarization of light presents an exciting opportunity to experimentally determine the orbital alignment of absorption features. Here, attosecond extreme ultraviolet (XUV) transient…