相关论文: Hybridization effect on the X-ray absorption spect…

X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…

The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…

Investigating electronic structure and excitations under extreme conditions gives access to a rich variety of phenomena. High pressure typically induces behavior such as magnetic collapse and the insulator-metal transition in 3d transition…

The intricate interplay between itinerant-localized 5f states and strongly correlated electronic states have been systematically investigated in isostructural actinide compounds AnSn3 (An=U, Np, Pu) by using a combination of the density…

Exploring and understanding ultrafast processes at the atomic level is a scientific challenge. Femtosecond X-ray Absorption Spectroscopy (XAS) is an essential experimental probing technic, as it can simultaneously reveal both electronic and…

X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…

In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…

Tunneling of electrons through the barriers in heterostructures devices is investigated by using the unified Transfer Matrix Method. The effect of barrier width on electron transmission coefficients has also been examined for different…

The absorption coefficient for surface acoustic waves in a piezoelectric insulator in contact with a GaAs/AlGaAs heterostructure (with two-dimensional electron mobility $\mu= 1.3\times 10^5 cm^2/V\cdot s)$ at T=4.2K) via a small gap has…

The electronic properties of Co in bulk Na0.7CoO2 and the superconducting hydrated compound Na0.35CoO2 - y H2O have been investigated by x-ray absorption spectroscopy (XAS) and resonant inelastic x-ray scattering (RIXS) using hard x-rays.…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

We have analyzed spectral weight changes in the conduction and the valence band across insulator to metal transition (IMT) in the VO2 thin film using X-ray absorption spectroscopy (XAS) and resonant photoemission spectroscopy (PES). Through…

We calculate the resonant x-ray scattering (RXS) spectra near the Ce $L_{\rm III}$ absorption edge in CeB$_6$, on the basis of a microscopic model that the $4f$ states of Ce are atomic while the $5d$ states form an energy band with a…

We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions.…

The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is considered to consist of both localized and…

We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…

The use of advanced X-ray sources plays a key role in the study of dynamic processes in magnetically ordered materials. The progress in X-ray free electron lasers enables the direct and simultaneous observation of the femtosecond evolution…

Time-dependent and constituent-specific spectral changes in soft near edge X-ray spectroscopy (XAS) of an [Fe/MgO]$_8$ metal/insulator heterostructure upon laser excitation are analyzed at the O K-edge with picosecond time resolution. The…

Resonant inelastic X-ray scattering (RIXS) is used increasingly for characterizing low-energy collective excitations in materials. RIXS is a powerful probe, which often requires sophisticated theoretical descriptions to interpret the data.…

In the Anderson lattice model for a mixed-valent system, the $d-f$ hybridization can possess a $p$-wave symmetry. The strongly-correlated insulating phase in the mean-field approximation is shown to be a $p$-wave Bose condensate of excitons…