Related papers: Mechanical properties of AlMgB14-related boron car…
We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO$_3$ (M = Li, Na, K) and MClO$_3$ (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…
A new ab initio interaction potential for the electronic ground state of the argon dimer has been developed. The new potential uses previously calculated accurate Born--Oppenheimer potential while significantly improving the description of…
The two kinds of carbyne, i.e., cumulene and polyyne, are investigated by the first principles, where the mechanical properties, electronic structure, optical and phonon properties of the two carbynes are calculated. The results on the…
We report the effect of adipic acid (C6H10O4) doping on lattice parameters, microstructure, critical temperature (Tc), current density (Jc), and irreversibility field (Hirr) for MgB2 superconductor. Actual carbon (C) substitution level for…
The 2D pair-condensate is characterized by a charge ordered state with a "checkerboard" pattern in the planes and with an alternating superstructure along the c-axis.We find that Coulomb energy gain occurs along the c-axis, which is…
We reveal the existence of systematic variations of isobaric fragility in different supercooled Lennard-Jones binary mixtures by performing molecular dynamics simulations. The connection between fragility and local structures in the bulk is…
Using a first principles density functional electronic structure method, we study the energy gaps and magnetism in bilayer graphene nanoribbons as a function of the ribbon width and the strength of an external electric field between the…
Boron carbide thin films of different thicknesses deposited by ion beam sputtering were studied. The deposited films were characterized by grazing incidence hard x-ray reflectivity (GIXR), resonant soft x-ray reflectivity (RSXR), x-ray…
The recent synthesis of nitrogen-doped monolayer amorphous carbon (MAC @N) opens new possibilities for multifunctional materials. In this study, we have investigated the nitrogen doping limits and their effects on MAC@N's structural and…
The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four new MAB phases M2AB2 (M=Mo, Ta…
The magnetic dipole (M1) line strength between the fine-structure levels of the ground configurations in B-, F-, Al- and Cl-like ions are calculated for the four elements argon, iron, molybdenum and tungsten. Systematically enlarged…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
The magnetic properties of black phosphorene nanoribbons are investigated using static and dynamical mean-field theory. Besides confirming the existence of ferromagnetic/antiferromagnetic edge magnetism, our detailed calculations using…
We propose a highly coarse-grained simulation model for crystalline polymer solids with crystalline lamellar structures. The mechanical properties of a crystalline polymer solid are mainly determined by the crystalline lamellar structures.…
A new procedure of trial variational wave functional is proposed for investigating the mass renormailzation and the local structure of the ground state of a one-dimensional quantum sine-Gordon model with linear spatial modulation, whose…
The accurate charge density of MgB2 was observed at room temperature(R.T.) and 15K by the MEM(Maximum Entropy Method)/Rietveld analysis using synchrotron radiation powder data. The obtained charge density clearly revealed the covalent…
A new formula for elastic bending modulus of monolayer graphene is derived analytically from an empirical potential for solid-state carbon-carbon bonds. Two physical origins are identified for the non-vanishing bending modulus of the…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…