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Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
We study the ground state properties of a frustrated two-species mixture of hard-core bosons on a triangular lattice, as a function of tunable amplitudes for tunnelling and interactions. By combining three different methods, a…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
The effect of rare-earth ions (R = Er$_3^+$, Tb$_3^+$, and Ce$_{3.75}^+$) on the dielectric properties and the electric polarization induced by local polar phase separation domains in solid solutions of R$_{0.8}$Ce$_{0.2}$Mn$_2$O$_5$ (R =…
We determine the phase diagram of hardcore bosons on a triangular lattice with nearest neighbor repulsion, paying special attention to the stability of the supersolid phase. Similar to the same model on a square lattice we find that for…
Atomically thin hexagonal boron nitride (h-BN), especially monolayer, has garnered increasing attention due to its intriguing optical and light-matter-interaction properties. However, its intrinsic optical properties and electronic band…
We predict a new three-dimensional (3D) boron allotrope based on systematic first-principles electronic structure calculations. This allotrope can be derived by substituting each carbon atom in a hexagonal diamond lattice with a B$_{4}$…
Kinetic equilibration of the matter and baryon densities attained in central region of colliding Au+Au nuclei in the energy range of $\sqrt{s_{NN}}=$ 3.3--39 GeV are examined within the model of the three-fluid dynamics. It is found that…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
A recent experimental study reported the successful synthesis of an orthorhombic FeB4 with a high hardness of 62 GPa, which has reignited extensive interests on whether transition metal borides (TRBs) compounds will become superhard…
Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…
Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with…
Copper borate Cu$_3$(BO$_3$)$_2$ is a complex compound with a layered crystallographic structure in which the Jahn-Teller active and magnetic copper Cu$^{2+}$ ions occupy sixteen nonequivalent positions in the unit cell displaying…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…