Magnetic isotropic and Dzyaloshinskii-Moriya interactions in yttrium iron garnet have been obtained by initio fully relativistic calculations. The calculated coupling constants are in agreement with available experimental data. Using linear spin-wave theory, we are able to reproduce the experimental m...

Light elements in Earth’s core play a key role in driving convection and influencing geodynamics, both of which are crucial to the geodynamo. However, the thermal transport properties of iron alloys at high-pressure and -temperature conditions remain uncertain. Here we investigate the t...

Quasi two-dimensional hybrid organic-inorganic perovskites (HOIPs) have been rediscovered recently for photovoltaics due to a higher stability than other HOIPs. We focus here on the electronic structure of the 2D perovskite (C6H5C2H4NH3)2PbI4. We perform an experimental k-resolved determination of the...

The momentum-dependent orbital character in crystalline solids, referred to as orbital texture, is of capital importance in the emergence of symmetry-broken collective phases, such as charge density waves as well as superconducting and topological states of matter. By performing extreme ultraviol...

We report on the observation of a complex nonlinear intensity dependence of the circular and linear photogalvanic currents induced by infrared radiation in compensated (Bi0.3Sb0.7)(2) (Te0.1Se0.9)(3) three-dimensional topological insulators. The photocurrents are induced by direct optical transitions between&#x...

Cd-doped ZnO nanosheet (ZnO NS) were investigated using a full-potential linearized augmented plane wave method within the generalized gradient approximation (GGA) to calculate the electronic structure and its optical response. The calculated band structures have shown that the Cd-doped ZnO NS&#x...

α-GeTe(111) is a noncentrosymmetric ferroelectric material for which a strong spin-orbit interaction gives rise to giant Rashba split states in the bulk and at the surface. The detailed dispersions of the surface states inside the bulk band gap remains an open question because they...

In this work, advanced polymer nanocomposites comprising of polyvinyl alcohol (PVA) and nanodiamonds (NDs) were developed using a single-step solution-casting method. The properties of the prepared PVA/NDs nanocomposites were investigated using Raman spectroscopy, small and wide-angle X-ray scattering ...

This paper presents a study of optical properties of two series of PECVD deposited planar a-Si:H/a-SiNx:H multilayers that are differently arranged. The first series design is symmetric consisting of samples with equidistant a-Si:H and a-SiNx:H sublayers of increasing thickness. In the ...

The current work is a study of optoelectronic properties of Nd3+ doped CaTa2O6 using the FP-LAPW (full potential-linear augmented plane wave) method as implemented within the WIEN-2k code. The GGA (generalized gradient approximation) has been used as E-XC (exchange-correlation) functional for...

The two-dimensional (2D) carbides namely MXene have attracted tremendous attention recently owing to their enormous potential for various applications such as 2D spintronics. Derived from its parent Ti3AlC2 MAX phase, the magnetic behavior of chemically-etched Ti3C2 MXene is still unknown and...

Hematite alpha-Fe2O3 is exposed to be an efficient photocatalytic material for the photoelectrochemical water splitting process under visible light. In the present work, we have improved the photocatalytic activity of hematite by varying tin concentration substituted for Fe in pristine hematite.&...

It is shown that Sm2Zr2O7 possessing significant coexistence of covalent and ionic features demonstrates very promising stiffness features. The corresponding analysis has been performed using density functional theory (DFT). From the chemical bonding nature, it is observed that the crystal shows&...

We combined a spin resolved photoemission spectrometer with a high-harmonic generation (HHG) laser source in order to perform spin, time, and angle resolved photoemission spectroscopy (STARPES) experiments on the transition metal dichalcogenide bulk WTe2, a possible Weyl type-II semimetal. Measurement...

By measuring the spin polarization of GeTe films as a function of light polarization we observed that the bulk states are fully spin polarized in the initial state, in strong contrast with observations for other systems with a strong spin-orbit interaction and the surface deri...

The structural, electronic, elastic and thermal properties of the tetragonal quaternary Li6BeZrF12 are calculated using the full-potential linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2K code based on the density functional theory (DFT) and generated gradient approximatio...

The catalytic performance of a series of La-Fe/AC catalysts was studied for the selective catalytic reduction (SCR) of NO by CO. With the increase in La content, the Fe2+/Fe3+ratio and amount of surface oxygen vacancies (SOV) in the catalysts increased; thus the catalytic ...

We performed angle-resolved photoemission spectroscopy (ARPES) of bulk 2H-WSe2 for different crystal orientations linked to each other by time-reversal symmetry. We introduce a new observable called time-reversal dichroism in photoelectron angular distributions (TRDAD), which quantifies the modulation of t...

A pulsed Nd:YAG laser ablation of FeS in water and ethanol produces FeS-derived colloidal nanoparticles which absorb onto immersed porous ceramic substrates and create solar-light photocatalytic surfaces. The stability, size distribution and zeta potential of the nanoparticles were assessed by Dy...

Perovskite oxynitride are of great interest due to their use as photo-catalysts. We investigated the electronic,thermoelectric and optical properties of ATaO2N (A= Ba, Sr, Ra) with generalized gradient plus Hubbard approximation (GGA+U). In electronic properties, we have computed, for each compou...