Materials Literature
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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…
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…
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…
We study the structural and electronic properties of various hafnium sub-oxides HfzO from z = 9 to z = 0.5, by ab initio simulation using Density Functional Theory. The stability of these sub-oxides is studied against monoclinic HfO2. The progressive oxidation of a given HfzO is also envisaged toward stoichiometric Hf…
We consider single particle Schrodinger operators with a gap in the en ergy spectrum. We construct a complete, orthonormal basis function set for the inv ariant space corresponding to the spectrum below the spectral gap, which are exponentially localized a round a set of closed surfaces of monotonically increasing siz…
Time-dependent density-functional theory (TDDFT) often successfully reproduces excitation energies of finite systems, already in the adiabatic local-density approximation (ALDA). Here we show for prototypical molecular materials, i.e., oligothiophenes, that ALDA largely fails and explain why this is so. By comparing T…
We consider the point indentation of a pressurized, spherical elastic shell. Previously it was shown that such shells wrinkle once the indentation reaches a threshold value. Here, we study the behaviour of this system beyond the onset of instability. We show that rather than simply approaching the classical `mirror-bu…
In ReS2, a layer-independent direct band gap of 1.5 eV implies a potential for its use in optoelectronic applications. ReS2 crystallizes in the 1T'-structure, which leads to anisotropic physical properties and whose concomitant electronic structure might host a nontrivial topology. Here, we report an overall evaluatio…
Surface self-assembly of functional molecules or nanoscale building blocks is an effective strategy for the syntheses of advanced materials. Natural cellulose-rich substances have unique macro-to-nano hierarchical structural features. The fabrication of nanoarchitectures, employing specific guest species on the surfac…
Mesoporous and core–shell like (p)CuO–(n)ZnO nanocomposites were prepared using microstructural refinement and solid state reactions, which showed enhanced photochemical and electrochemical performances.
We have investigated the relationship between driving force and rate for interfacial hole transfer from quantum dots (QDs). This relationship is experimentally explored by using six distinct molecular hole acceptors with an 800 meV range in driving force. Specifically, we have investigated ferrocene derivatives with a…