Related papers: An Atom-Pair Bond Theory for the Alloying of Metal…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
Radiative emission during cold collisions between trapped laser-cooled Rb atoms and alkaline-earth ions (Ca$^+$, Sr$^+$, Ba$^+$) and Yb$^+$, and between Li and Yb$^+$, are studied theoretically, using accurate effective-core-potential based…
Solid mercury in the rhombohedral structure is unbound within the self-consistent field (Hartree-Fock) approximation. The metallic binding is entirely due to electronic correlations. We determine the cohesive energy of solid mercury within…
The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The…
Analysis of three-particle correlations is performed on the basis of simulation data of atomic dynamics in liquid and amorphous aluminium. A three-particle correlation function is introduced to characterize the relative positions of various…
The lack of inversion symmetry in semiconducting transition metal dichalcogenide monolayers (TMDMs) enables a considerable molecular-level intrinsic piezoelectricity, which opens prospects for atomically-thin piezotronics and…
We present an analytical description of the Alchemical Transfer Method (ATM) for molecular binding using the Potential Distribution Theory (PDT) formalism. ATM models the binding free energy by mapping the bound and unbound states of the…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…
We show that it is possible to cool interacting pairs of atoms by a lin $\perp$ lin Sisyphus-like laser cooling scheme using counter-propagating photoassociation (PA) lasers. It is shown that the center-of-mass motion (c.m.) of atom pairs…
Random spin-exchange collisions in warm alkali vapor cause rapid decoherence and act to equilibriate the spin state of the atoms. In contrast, here we demonstrate experimentally and theoretically a coherent coupling of one alkali specie to…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
Rydberg-atom ensembles are switched from a weakly- into a strongly-interacting regime via adiabatic transformation of the atoms from an approximately non-polar into a highly dipolar quantum state. The resultant electric dipole-dipole forces…
The thermodynamic properties of strongly correlated system with binary type of disorder are investigated using the combination of the coherent potential approximation and dynamical mean-field theory. The specific heat has a peak at small…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
Superconductivity in some metals at low temperature is known to arise from an electron-phonon coupling mechanism. Such the mechanism enables an effective attraction to bind two mobile electrons together, and even form a kind of pairing…
We extend our earlier study on two-particle angular correlations in $pp$ collisions at low transverse momentum ($p_T$) to $p$-Pb, Pb-Pb and Au-Au collisions at RHIC and LHC energies. We mainly use the string melting version of a multiphase…