Materials Literature
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Low-loss crystals with defects due to paramagnetic or rare earth impurity ions is a major area of investigation for quantum hybrid systems at both optical and microwave frequencies. In this work we examine the single crystal yttrium aluminium perovskite, YAlO$_3$ using the Whispering Gallery Mode Technique. Multiple r…
Surface defects created and probed with scanning tunneling microscopes are a promising platform for atomic-scale electronics and quantum information technology applications. Using first-principles calculations we demonstrate how to engineer dangling bond (DB) defects on hydrogenated Si(100) surfaces, which give rise t…
We employ ab initio fully relativistic electronic structure calculations to study the stability of the Weyl points in the momentum space within the class of the half-metallic ferromagnetic full Heusler materials, by focusing on ${\mathrm{Co}}_{2}\mathrm{TiAl}$ as a well-established prototype compound. Here we show tha…
The electronic and thermal transport properties of the Earth's core are crucial for many geophysical models such as the geodynamo model of the Earth's magnetic field and of its reversals. Here we show, by considering bcc-iron and iron-rich iron-silicon alloy as a representative of the Earth's core composition and appl…
The atomic-level tunability that results from alloying multiple transition metals with d electrons in concentrated solid solution alloys (CSAs), including high-entropy alloys (HEAs), has produced remarkable properties for advanced energy applications, in particular, damage resistance in high-radiation environments. Th…
The mechanical, thermal and vibrational properties of defective crystals are important in many different contexts, from metallurgy and solid-state physics to, more recently, soft matter and colloidal physics. Here we study two different models of disordered fcc crystal lattices, with randomly-removed bonds and with va…
The rise of atomically thin materials has the potential to enable a paradigm shift in modern technologies by introducing multi-functional materials in the semiconductor industry. To date the growth of high quality atomically thin semiconductors (e.g. WS2) is one of the most pressing challenges to unleash the potential…
In this paper, we introduce a new kind of spin switch based on a joint system of copper phthalocyanine (CuPc) and C59N. Using density functional theory, we investigate the total magnetic moment of this system when gradually changing the interval distance between two molecules. The spin hopping happens during the criti…
Atomistic effective Hamiltonian simulations are used to investigate electrocaloric (EC) effects in the lead-free $\mathrm{Ba}({\mathrm{Zr}}_{0.5}{\mathrm{Ti}}_{0.5}){\mathrm{O}}_{3}$ (BZT) relaxor ferroelectric. We find that the EC coefficient varies nonmonotonically with the field at any temperature, presenting a max…
Topological semimetals represent a new class of quantum materials hosting Dirac/Weyl fermions. The essential properties of topological fermions can be revealed by quantum oscillations. Here we present the first systematic de Haas-van Alphen (dHvA) oscillation studies on the recently discovered topological Dirac nodal-…
Magnetic properties of quasi one-dimensional vanadium-benzene nanowires (VBNW) are investigated theoretically with the absorption of gas molecules-NO and NO2. With the increase adsorption of NO on VBNW, the phase transition from half metal to ferromagnetic metal and last to paramagnetic semiconductor can be observed.…
We propose to use 2D monolayers possessing optical gaps and high exciton oscillator strength as an element of one-dimensional resonant photonic crystals. We demonstrate that such systems are promising for the creation of effective and compact delay units. In the transition-metal-dichalcogenide-based structures where t…
Abstract Hydrogen generation via electrocatalytic water splitting holds great promise for future energy revolution. It is desirable to design abundant and efficient catalysts and achieve mechanistic understanding of hydrogen evolution reaction (HER). Here, this paper reports a strategy for improving HER performance of…
Polycrystalline diamond (PCD) was grown onto high-k dielectric passivated AlGaN/GaN-on-Si high electron mobility transistor (HEMT) structures, with film thicknesses ranging from 155 to 1000 nm. Transient thermoreflectance results were combined with device thermal simulations to investigate the heat spreading benefit o…
The method of X-ray photoelectron spectroscopy was used to study the interaction of the model Pt/TiO 2 catalysts with NO 2 and the following reduction of the oxidized Pt nanoparticles in vacuum, hydrogen, and methane. It was shown that, while interacting with NO 2 at room temperature, the metal Pt nanoparticles transf…
Printed graphene supercapacitors have the potential to empower tomorrow's wearable electronics. We report a solid-state flexible supercapacitor device printed on textiles using graphene oxide ink and a screen-printing technique. After printing, graphene oxide was reduced in situ via a rapid electrochemical method avoi…
We present the revM06-L functional, which we designed by optimizing against a larger database than had been used for Minnesota 2006 local functional (M06-L) and by using smoothness restraints. The optimization strategy reduced the number of parameters from 34 to 31 because we removed some large terms that increased th…
Polyhydroxyalkanoates (PHAs) are biopolymers with desirable material properties similar to petrochemically derived plastics. PHAs are naturally produced by a wide range of microorganisms as a carbon storage mechanism and can accumulate to significantly high levels. PHAs are an environmentally friendly alternative to t…
MXenes, or transition metal carbides or nitrides, as an advanced 2D materials have already attracted extensive attention due to their high conductivity and large specific surface area for applications in the field of energy storage. MXenes also have many other advanced properties such as good transmittance and adjusta…
Thermoelectric materials require an optimal carrier concentration to maximize electrical transport and thus thermoelectric performance. Element doping and composition off-stoichiometry are the two general and effective approaches for optimizing carrier concentrations, which have been successfully applied in almost all…