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It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
The influence of nitrogen on the oxidation behavior of hot-pressed zirconium carbide was investigated using a flow-tube furnace at temperatures ranging from 1000 to 1600 {\deg}C. Mass gain, oxide formation characteristics, and oxide…
This paper describes a novel method to increase the resistive Tc of cuprate superconductors to values that might approach room temperature if the method is applied to the so-called underdoped regime. This involves ordering the dopants that…
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we…
We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Mixtures of bare atomic nuclei on a nearly uniform degenerate electron background are a realistic model of matter in the interior of white dwarfs. Despite tremendous progress in understanding their phase diagrams achieved mainly via…
MOSFETs based on wide band-gap semiconductors are suitable for operations at high temperature, at which additional atomic-scale processes that are benign at lower temperatures can get activated which results in device degradation. Recently…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
In recent years, the superconductivity of novel layered materials, titanium-based pnictide oxides, was discovered. Due to the properties of possessing both cuprate and iron-based superconductors, these compounds have attracted the interest…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
In-depth understanding of the retarded oxidation phenomenon observed during the oxidation of silicon nanostructures is proposed. The wet thermal oxidation of various silicon nanostructures such as nanobeams, concave/convex nanorings and…
Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure…
Colossal Ion Conductivity (CIC) is the phenomenon in which large changes in oxygen conductivity are observed when a solid state oxygen electrolyte is placed in a heterolayer super lattice. Several hypotheses have been posed concerning both…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…
We investigate the charge density distribution in titanium dioxide, molecular titanium complexes and a variety of periodic titanium compounds using delocalization indices and Bader charge analysis. Our results are in agreement with previous…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
Dielectric permittivity was studied in ceramics of relaxor ferroelectric bismuth-sodium titanate Na$_{0.5}$Bi$_{0.5}$TiO$_{3}$. The measurements were performed on as sintered and heat treated in vacuum samples. The diffuse dielectric…