Related papers: Mechanical properties of AlMgB14-related boron car…
We determine the fundamental electronic and optical properties of the high-thermal-conductivity III-V semiconductor boron arsenide (BAs) using density functional and many body perturbation theory including quasiparticle and spin-orbit…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
We introduce a novel coarse-grained bead-spring model for flexible polymers to systematically examine the effects of an adjusted bonded potential on the formation and stability of structural macrostates in a thermal environment. The density…
We investigated the effect of magnetic fields on the collision process between dense molecular cores. We performed three-dimensional magnetohydrodynamic simulations of collisions between two self-gravitating cores using the Enzo adaptive…
The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…
Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In…
The vibrational properties of a series of push-pull polyynes have been studied by infrared and Raman spectroscopy. The simultaneous activation of a strong infrared and Raman mode, i.e. the collective vibration of CC bonds of the sp carbon…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been…
Density Functional Theory calculations using the quasi-harmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Recently, a honeycomb borophene was reported to grow successfully on Al(111) surface. Since the metallic $\sigma$-bonding bands of honeycomb boron sheet play a crucial role in the 39 K superconductivity of MgB$_2$, it is physically…
We study the ferromagnetic layer thickness dependence of the voltage-controlled magnetic anisotropy (VCMA) in gated CoFeB/MgO heterostructures with heavy metal underlayers. When the effective CoFeB thickness is below ~1 nm, the VCMA…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
The mechanical and magnetic properties of the newly discovered MAB-phase class of materials based upon AlFe2B2 were investigated. The samples were synthesised from stoichiometric amounts of all constituent elements. X-ray diffraction shows…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
The mechanical properties of biological materials are spatially heterogeneous. Typical tissues are made up of a spanning fibrous extracellular matrix in which various inclusions, such as living cells, are embedded. While the influence of…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…