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With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Polaron binding energy and effective mass are calculated for semiconductors with wurtzite crystalline structure from the first order electron-phonon corrections to the self-energy. A recently introduced Frohlich-like electron-phonon…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
The structure of amorphous materials has been debated since the 1930's as a binary question: amorphous materials are either Zachariasen continuous random networks (Z-CRNs) or Z-CRNs containing crystallites. It was recently demonstrated,…
Crystalline noble metal flakes are emerging as versatile platforms in nanophotonics, enabling a broad range of optical phenomena and applications. Their atomically flat surfaces, high crystallinity, and superior optical quality open new…
We review the thin film growth, chemistry, and physical properties of Group 4-6 transition-metal diboride (TMB2) thin films with AlB2-type crystal structure (Strukturbericht designation C32). Industrial applications are growing rapidly as…
In this paper we report the structural and property (magnetic and electrical transport) measurements of nanocrystals of half-doped $\mathrm{La_{0.5}Ca_{0.5}MnO_3}$(LCMO) synthesized by chemical route, having particle size down to an average…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
An introduction and survey is given of some recent work on the infinitesimal dynamics of \textit{crystal frameworks}, that is, of translationally periodic discrete bond-node structures in $\mathbb{R}^d$, for $ d=2,3,...$. We discuss the…
The different crystal structures of ferromagnetic Ni$_2$MnGa have been calculated using density functional theory (DFT) with special emphasis on the modulated structures 10M and 14M. These are important for understanding the stability of…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Elpasolite is the predominant quaternary crystal structure (AlNaK$_2$F$_6$ prototype) reported in the Inorganic Crystal Structure Database. We have developed a machine learning model to calculate density functional theory quality formation…
This is a critical review of MAX-phase carbides and nitrides from an electronic-structure and chemical bonding perspective. This large group of nanolaminated materials is of great scientific and technological interest and exhibit a…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Metasurfaces are subwavelength-thick constructs, consisting of discrete meta-atoms, providing discretized levels of phase accumulation that collectively approximate a designed optical functionality. The meta-atoms utilizing geometric phase…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
High quality, thin diamond membranes containing nitrogen-vacancy centers provide critical advantages in the fabrication of diamond-based structures for a variety of applications, including wide field magnetometry, photonics and bio-sensing.…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…