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A novel organometallic compound 2Dioxane.CuCl2.2H2O has been synthesized and structurally characterized by X-ray crystallography. Magnetic susceptibility and zero-field inelastic neutron scattering have also been used to study its magnetic…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
Band-topology is traditionally analyzed in terms of gauge-invariant observables associated with crystalline Bloch wavefunctions. Recent work has demonstrated that many of the free fermion topological characteristics survive even in an…
The formation of a two-dimensional electron gas at oxide interfaces as a consequence of polar discontinuities has generated an enormous amount of activity due to the variety of interesting effects it gives rise to. Here we study under what…
The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron…
The growth of amorphous TiO2 and anisotropic-polycrystalline ZnO thin-films is studied by means of coarse-grained three-dimensional kinetic Montecarlo simulations under conditions typically encountered in Plasma Enhanced Chemical Vapor…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of {\beta}-Si3N4. Calculations of the zone-center optical-mode frequencies (including LO-TO splittings), Born effective charge…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…
In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
We prospose a novel heterostructure system consisting of compounds with chemical formula A$_2$Mo$_3$O$_8$ (A, B : Zn,Mg,Cd) that can host a two dimensional electron/hole gas (2DEG/2DHG). We study spontaneous polarization and piezoelectric…
We propose a simple route to evaluate the static structure, in terms of average coordination, of completely disordered solids with spherical constituents, from ca. 55% volume fraction up to random close packing, in the absence of structural…
The genomics approach to materials, heralded by increasingly accurate density functional theory (DFT) calculations conducted on thousands of crystalline compounds, has led to accelerated material discovery and property predictions. However,…
Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…