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The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab initio evolutionary algorithm to predict stable compounds of…
In this article, the stability of a general class of spherically symmetric thin-shell wormholes is studied under perturbations preserving the symmetry. For this purpose, the equation of state at the throat is linearized around the static…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
In the framework of an extended chromomagnetic model, we systematically study the mass spectrum of the $S$-wave $qQ\bar{Q}\bar{Q}$ tetraquarks. Their mass spectra are mainly determined by the color interaction. For the $qc\bar{c}\bar{c}$,…
There has been considerable controversy regarding the structure of TiBe$_{12}$, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group…
Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Semitopological Vortices (Q-Rings) are identified to be classical soliton configurations whose stability is attributed to both topological and nontopological charges. We discuss some recent work on the simplest possible realization of such…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group-V atoms of the periodic table. We considered the…
Stable vortices with topological charge of 3 and 4 are examined numerically and analytically in photonic quasicrystals created by interference of 5 as well as 8 beams, in the cases of cubic as well as saturable nonlinearities. These…
Phase selection in Ti-Zr-Hf-Al high-entropy alloys was investigated by in-situ high-energy X$-$ray diffraction, single-crystal X$-$ray diffraction, and density-functional theory based electronic-structure methods that address disorder and…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Point defects in semiconductors are becoming central to quantum technologies. They can be used as spin qubits interfacing with photons, which are fundamental for building quantum networks. Currently, the most prominent quantum defect in…
A typical protein structure is a compact packing of connected alpha-helices and/or beta-strands. We have developed a method for generating the ensemble of compact structures a given set of helices and strands can form. The method is tested…
We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used…
We consider the resonant system of amplitude equations for the conformally invariant cubic wave equation on the three-sphere. Using the local bifurcation theory, we characterize all stationary states that bifurcate from the first two…