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Polyoxometalates form a large family of molecular oxide clusters of the early transition metals with unique and tunable properties (multi-redox, thermal and chemical robustness, magnetic). We review more than 30 years of experimental…
Exotic features of a metal/oxide/metal (MOM) sandwich, which will be the basis for a drastically innovative nonvolatile memory device, is brought to light from a physical point of view. Here the insulator is one of the ubiquitous and…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
Plasma flow and acceleration in a magnetic mirror configuration are studied using a drift-kinetic particles-in-cell model in the paraxial approximation, with an emphasis on finite temperature effects and energy transport. Energy conversion…
Some correlated materials display an insulator-to-metal transition as the temperature is increased. In most cases this transition can also be induced electrically, resulting in volatile resistive switching due to the formation of a…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
Understanding energy transport at the nanoscale is an open and fundamental challenge in the molecular sciences with direct implications for the design of new electronics, computing devices, and materials. While nanoscale energy transport…
The identification and use of reversible Martensitic transformations, typically described as shape memory transformations, as a new class of solid-solid phase change material is experimentally demonstrated here for the first time. To prove…
We present a new semi-empirical model for calculating electron transport in atomic-scale devices. The model is an extension of the Extended H\"uckel method with a self-consistent Hartree potential. This potential models the effect of an…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
TiO$_{2-\delta}$ films were deposited on (100) Lanthanum aluminates LaAlO$_{3}$ substrates at a very low oxygen chamber pressure $P\approx 0.3$ mtorr employing a pulsed laser ablation deposition technique. In previous work, it was…
Physics based numerical simulation has been carried out to probe the sub-gap density of states (DOS) and underlying electron transport properties of amorphous oxide based thin film transistors (TFTs). The DOS model of TFTs consists of…
The electrical properties of thin TiO2 films have recently been extensively exploited towards enabling a variety for metal-oxide electron devices: unipolar/bipolar semiconductor devices and/or memristors. In such efforts, investigations on…
In this paper we report the observation of curent induced change of resistance of thin metallic oxide films. The resistance changes at a very low current (current density $J \geq 10^{3}$ A/cm$^{2}$). We find that the time dependence…
Recrystallization of glasses is important in a wide range of applications including electronics and reactive materials. Molecular dynamics (MD) has been used to provide an atomic picture of this process, but prior work has neglected the…
We consider the junction of multiple one-dimensional systems and study how conserved currents transport at the junction. To characterize the transport process, we introduce reflection/transmission coefficients by applying boundary conformal…
Many engineering applications of Shape Memory Alloys (SMAs) involve passing back and forth through phase transformation many times. Repeated phase transformation develops permanent deformations originating from the significant distortion…
We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…
This article addresses the research question if and how the finite cell method, an embedded domain finite element method of high order, may be used in the simulation of metal deposition to harvest its computational efficiency. This…