Related papers: Accurate construction of transition metal pseudopo…
Tilted lattice potentials with periodic driving play a crucial role in the study of artificial gauge fields and topological phases with ultracold quantum gases. However, driving-induced heating and the growth of phonon modes restrict their…
The spin dynamics in constant electromagnetic fields is described by the Bargmann-Michel-Telegdi equation which can be upgraded with anomalous magnetic and electric dipole moments. The upgraded equation remains self-consistent,…
Excitons in Transition Metal Dichalcogenides (TMDs) acquire a spin-like quantum number, a pseudospin, originating from the crystal's discrete rotational symmetry. Here, we break this symmetry using a tunable uniaxial strain, effectively…
We present a unified approach for qualitative and quantitative analysis of stability and instability dynamics of positive bright solitons in multi-dimensional focusing nonlinear media with a potential (lattice), which can be periodic,…
The thermodynamic properties of superconducting electrons are usually studied by means of the quasi-particles distribution; but in this approach, the ground state energy and the dependence of the chemical potential on the electron density…
We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-principles electron-phonon calculations with variable-composition…
We examine first-order perturbative results based on jellium for the surface energy of slabs of simple metals, using various local pseudopotentials (Ashcroft, Heine-Abarenkov and evanescent core). The difference between the pseudopotential…
We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and…
Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…
Using first-principles density functional calculations, a systematic study on the elastic properties for all known superconducting MAX phases (Nb2SC, Nb2SnC, Nb2AsC, Nb2InC, Mo2GaC and Ti2InC) was performed. As a result, the optimized…
Electromagnetic and weak transitions tell us a great deal about the structure of atomic nuclei. Yet modeling transitions can be difficult: it is often easier to compute the ground state, if only as an approximation, than excited states. One…
While electrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT) domain walls from forming in ferroelectric materials, we propose that such domain walls could be stabilized by intentional growth of atomic…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…
Platinum oxides are vital catalysts, but their limited thermal stability hinders applications. Recent studies have uncovered a structural transition in two-dimensional platinum oxides that significantly enhances their thermal resilience by…
We extend previous work on alkali halides by calculations for the heavy-atom species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic effects are included by means of energy-consistent pseudopotentials, correlations are…
The conductivity of the two-dimensional Hubbard model is particularly relevant for high-temperature superconductors. Vertex corrections are expected to be important because of strongly momentum dependent self-energies. We use the…
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a…