Materials Literature
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Photoelectron spectroscopy in combination with piezoforce microscopy reveals that the helicity of Rashba bands is coupled to the nonvolatile ferroelectric polarization of GeTe(111). A novel surface Rashba band is found and fingerprints of a bulk Rashba band are identified by comparison with density functional theory c…
In this paper, we attempt the theoretical modeling of the magnetic tunnel junctions with embedded magnetic and nonmagnetic nanoparticles (NPs). A few abnormal tunnel magnetoresistance (TMR) effects, observed in related experiments, can be easily simulated within our model: we found, that the suppressed TMR magnitudes…
Exploration of spin-currents in organic semiconductors (OSECs) induced by resonant microwave absorption in ferromagnetic substrates has been of great interest for potential spintronics applications. Due to the inherently weak spin-orbit coupling (SOC) of OSECs, their inverse spin Hall effect (ISHE) response is very su…
Detectors in medical and high-energy physics depend on scintillation, the emission of energy from ionizing radiation as visible photons, and technological progress requires improvements in materials. The performance of garnets, for example, can be improved by co-doping, which circumvents defect trap states. This study…
X-ray diffraction, second-harmonic generation and infrared reflectance investigations reveal no evidence for a polar phase or ferroelectric phase transition in 1.6% tensile strained anatase TiO2 thin films. This indicates that the previously-reported potential ferroelectric behaviour, observed using piezoelectric forc…
The analysis of polycrystalline materials benefits greatly from accurate quantitative descriptions of their grain structures. Laguerre tessellations approximate such grain structures very well. However, it is a quite challenging problem to fit a Laguerre tessellation to tomographic data, as a high-dimensional optimiza…
We report ab initio calculations of the spin splitting of the uppermost valence band (UVB) and the lowermost conduction band (LCB) in bulk and atomically thin GaS, GaSe, GaTe, and InSe. These layered monochalcogenides appear in four major polytypes depending on the stacking order, except for the monoclinic GaTe. Bulk…
The spin diffusion length for thermally excited magnon spins is measured by utilizing a non-local spin-Seebeck effect measurement. In a bulk single crystal of yttrium iron garnet (YIG) a focused laser thermally excites magnon spins. The spins diffuse laterally and are sampled using a Pt inverse spin Hall effect detect…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO2. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO2(110) facet. Qualit…
By using first-principles calculations, we propose that ZrSiO can be looked at as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated phonon spectrum of the single layer ZrSiO indicates it is dynamically stable…
The development of bio-inspired interfacial materials with enhanced drop mobility that mimic the innate functionalities of nature will have significant impact on the energy, environment and global healthcare. In spite of extensive progress, the state of the art of interfacial materials have not reached the level of ma…
Multiferroic bismuth ferrite (BiFeO3) thin films were prepared by pulsed laser deposition (PLD) technique. Electronic structures of the film have been studied by in situ photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). Both the Fe 2p PES and XAS spectra show that Fe ion is formally in +3 valen…
We investigated head-to-head domain walls in nanostrips of epitaxial $\mathrm{Fe}_4\mathrm{N}(001)$ thin films, displaying a fourfold magnetic anisotropy. Magnetic force microscopy and micromagnetic simulations show that the domain walls have specific properties, compared to soft magnetic materials. In particular, str…
We extend our previously developed method, "structure integration", to evaluate free energy directly for magnetic large systems on given lattice. The present method express the density of states(DOS) as the parameters independent of system but depend on lattice, and replace the DOS unknown a priori as that known a pri…
Ultrasound velocity measurements were performed on a single crystal of spin-frustrated ferrite spinel ${\mathrm{ZnFe}}_{2}{\mathrm{O}}_{4}$ from 300 K down to 2 K. In this cubic crystal, all the symmetrically independent elastic moduli exhibit softening with a characteristic minimum with decreasing temperature below $…
Defects play important roles in semiconductors (SCs). Unlike those in bulk SCs, defects in two-dimensional (2D) SCs are exposed to the surrounding environment, which can potentially modify their properties/functions. Air is a common environment, yet its impact on the defects in 2D SCs still remains elusive. Here we st…
Electron mobility, energy spectra and intrinsic carrier concentrations in the n-type Hg0.32Cd0.68Te / Hg1-xCdxTe / Hg0.32Cd0.68Te quantum well (QW) in semi-metallic state are numerically modeled. Energy spectra and wave functions were calculated in the framework of the 8-band k-p Hamiltonian. In our model, electron sc…
Many chemical reactions involve bond-dissociation. This is also true for reactions at solid surfaces, in which the dissociation step is often limiting but facilitated in comparison to gas phase reaction channels. This work considers hydrogen dissociation. Reliable molecular beam results are available for this reaction…
We realize Lobachevsky geometry in a simulation lab, by producing a carbon-based mechanically stable molecular structure, arranged in the shape of a Beltrami pseudosphere. We find that this structure: i) corresponds to a non-Euclidean crystallographic group, namely a loxodromic subgroup of SL(2,Z); ii) has an unavoida…
Direct comparison between perovskite-structured hybrid organic-inorganic - methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide (CsPbBr3), allows identifying possible fundamental differences in their structural, thermal and electronic characteristics. Both materials possess a similar direct opt…