Related papers: Transferable Pair Potentials for CdS and ZnS Cryst…
The ground-state of two-dimensional (2D) systems of classical particles interacting pairwisely by the generalized Lennard-Jones potential is studied. Taking the surface area per particle $A$ as a free parameter and restricting oneself to…
Quark number susceptibilities as computed in lattice QCD are commonly believed to provide insights into the microscopic structure of QCD matter, in particular its degrees of freedom. We generalize a previously constructed partonic…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
Using first-principles density functional calculations, we have studied the structural stability of stoichiometric as well as non-stoichiometric CdS nanoclusters at ambient pressure with diameters ranging up to about 2.5 nm. Our study…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
Using NMTO-downfolding technique we have revisited the issue of relative stability between zincblende (ZB) and wurtzite (WZ) symmetries in case of CdS, CdSe and CdTe semiconductors. Our computed ionicity factors using accurate…
We use ultrafast optical spectroscopy to investigate the electronic and lattice dynamics of the charge-density wave (CDW) material 1$T$-TiSe$_2$ across various temperatures and pump fluences. We reveal a close relationship between the…
The extent of ion pairing in solution is an important phenomenon to rationalise transport and thermodynamic properties of electrolytes. A fundamental measure of this pairing is the potential of mean force (PMF) between solvated ions. The…
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
We explore the possibility of extracting information about lattice dynamics in simple crystal structures from the neutron pair-density function (PDF) through inverse data analysis. Contrary to the claims by Dimitrov, Louca, and Roeder…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
The study of superfluid fermion pairs in a periodic potential has important ramifications for understanding superconductivity in crystalline materials. Using cold atomic gases, various condensed matter models can be studied in a highly…
This study presents a first-principles study at the level of hybrid-level density functional theory of the sodium intercalation process in a layered potassium birnessite (a layered manganese dioxide, {\delta}-MnO2). Understanding the…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle…
We apply inverse statistical-mechanical methods to find a simple family of optimized isotropic, monotonic pair potentials, under certain constraints, whose ground states for a wide range of pressures is the diamond crystal. These…
Conventional wisdom presumes that low-coordinated crystal ground states require directional interactions. Using our recently introduced optimization procedure to achieve self-assembly of targeted structures (Phys. Rev. Lett. 95, 228301…
The single crystal elastic constants, polycrystalline elastic moduli and related properties of orthorhombic MgSiN$_{2}$, MgGeN$_{2}$ and MgSnN$_{2}$ have been calculated using density functional theory and compared to the related wurtzite…
Colloidal semiconductor nanocrystals are promising building blocks for optoelectronics due to their solution processability, spectral tunability, and ability to self-assemble into complex architectures. However, their use in lasing…