Materials Literature
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Thermal boundary resistance (TBR) is a key property for the thermal management of high power micro- and opto-electronic devices and for the development of high efficiency thermal barrier coatings and thermoelectric materials. Prediction of TBR is important for guiding the discovery of interfaces with very low or very…
Surfaces with metal oxide nanostructures have gained considerable interest in applications such as sensors, detectors, energy harvesting cells, and batteries. However, conventional fabrication techniques suffer from challenges that hinder wide and effective applications of such surfaces. Most of the metal oxide nanost…
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, whi…
Mechanoluminescent materials have a wide range of promising nanotechnological applications, such as photonics based sensors and smart optoelectronics. Examples of mechanoluminescent metal-organic framework (MOF) materials, however, are relatively scarce in the literature. Herein, we present a previously undescribed Gu…
The fascinating behavior of transition metal oxides can change dramatically when they are scaled down to atomic-size dimensions; however, understanding the emergent properties is a major challenge. In this paper, the authors observe the evolution of multiple phase transitions as the thickness is reduced from bulk to t…
Quantum mechanics postulates that any measurement influences the state of the investigated system. Here, by means of angle-, spin-, and time-resolved photoemission experiments and ab initio calculations we demonstrate how non-equal depopulation of the Dirac cone (DC) states with opposite momenta in V-doped and pristin…
Magnetic topological materials have recently drawn significant importance and interest, due to their topologically nontrivial electronic structure within spontaneous magnetic moments and band inversion. Based on first-principles calculations, we propose that chromium dioxide, in its ferromagnetic pyrite structure, can…
In recent years, three-dimensional GaN-based transistors have been intensively studied for their dramatically improved output power, better gate controllability, and shorter channels for speedup and miniaturization. However, thermal analysis of such devices is often oversimplified using the conventional Fourier's law…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation energy of graphene sheets folded around two different folding axes, along an armcha…
Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses only on properties which are local (at high symmetry points, lines, and planes) in…
The method based on fast Fourier transforms proposed by G. Román-Pérez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly contributed to making the vdW functionals popular in solid-state physic…
Bound quasiparticles, negatively charged trions and neutral excitons are associated with the direct optical transitions at the K‐points of the Brillouin zone for monolayer MoS 2 . The change in the carrier concentration, surrounding dielectric constant, and defect concentration can modulate the photoluminescence and R…
In order to understand the physical hysteresis loops clearly, we constructed a novel model, which is combined with the electric field, the temperature, and the stress as one synthetically parameter. This model revealed the shape of hysteresis loop was determined by few variables in ferroelectric materials: the saturat…
Ultrafast optical excitation of gold-cobalt bilayers triggers the nontrivial interplay between the electronic, acoustic, and magnetic degrees of freedom. Laser-heated electrons generated at the gold-air interface diffuse through the layer of gold and strongly overheat the lattice in cobalt resulting in the emission of…
The reference chiral helimagnet MnSi is the first system where skyrmion lattice correlations have been reported. At zero magnetic field the transition at $T_C$ to the helimagnetic state is of first order. Above $T_C$, in a region dominated by precursor phenomena, neutron scattering shows the build up of strong chiral…
Metal oxides such as VO_{2} undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local energetics which describes structural transitions involving all four observed phases…
A systematic study of the sensitivities of simulation input on the computed stress distributions in two-phase microstructures is presented. The study supports a related investigation of the initiation and propagation of yielding in duplex stainless steel. Considered in the study are the identification of constitutive…
The cell wall of diatoms is composed of silica and organic matter, including protein, long-chain polyamines and polysaccharides. The main polysaccharide, a sulphated glucuronomannan, has been observed in many diatoms suggesting that it plays an important role in cell-wall biogenesis. We extracted and purified the poly…
Although the flammability of biodegradable poly(lactic acid) (PLA) has been effectively addressed so far, the resultant flame retardant PLA still displays a high brittleness, extremely restricting its wide applications in electrical, automobile and aerospace fields. In this work, we have demonstrated the fabrication o…
A new hydrogen storage system based on the hydrogenation and dehydrogenation of nitrogen heterocyclic compounds, employing a single iridium catalyst, has been developed. Efficient hydrogen storage using relatively small amounts of solvent compared with previous systems was achieved by this new system. Reversible trans…