Related papers: Bond order potential for FeSi
Static properties of a bose-fermi mixture of trapped potassium atoms are studied in terms of coupled Gross-Pitaevskii and Thomas-Fermi equations for both repulsive and attractive bose-fermi interatomic potentials. Qualitative estimates are…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
The combination of the many-body Green's function $GW$ approximation and the Bethe-Salpeter equation (BSE) formalism has shown to be a promising alternative to time-dependent density-functional theory (TD-DFT) for computing vertical…
We have identified the unscreened Froehlich electron-phonon interaction (EPI) as the most essential for pairing in cuprate superconductors as now confirmed by isotope substitution, recent angle-resolved photoemission (ARPES), and some other…
Due to the compound forming tendency, some of the liquid metal alloys show anomalous behavior in their physical and chemical properties. Near the compound forming concentration, their electrical resistivity is beyond the metallic values and…
By means of the first-principles density-functional theory calculation and Wannier interpolation, electron-phonon coupling and superconductivity are systematically explored for boron-doped LiBC (i.e. LiB$_{1+x}$C$_{1-x}$), with $x$ between…
We compute the phase diagram of the one-dimensional Bose-Hubbard model with a quasi-periodic potential by means of the density-matrix renormalization group technique. This model describes the physics of cold atoms loaded in an optical…
We discuss the superfluid phase transition of a strongly interacting Fermi gas with unequal (asymmetric) chemical potentials in two pairing hyperfine states, and map out its phase diagram near the BCS-BEC crossover. Our approach includes…
Predicting the binding affinity between small molecules and target macromolecules while combining both speed and accuracy, is a cornerstone of modern computational drug discovery which is critical for accelerating therapeutic development.…
The recent discovery of iron-based superconductors challenges the existing paradigm of high-temperature superconductivity. Owing to their unusual multi-orbital band structure, magnetism, and electron correlation, theories propose a unique…
Bose-Einstein condensation (BEC) of an ideal gas is investigated, beyond the thermodynamic limit, for a finite number $N$ of particles trapped in a generic three-dimensional power-law potential. We derive an analytical expression for the…
The discovery of high-temperature superconductivity in Fe-based compounds [1,2] has triggered numerous investigations on the interplay between superconductivity and magnetism [3] and, more recently, on the enhancement of transition…
The pressure-induced polymorphism of binary octect compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through…
We present a Bethe approximation to study lattice models of linear polymers. The approach is variational in nature and based on the cluster variation method (CVM). We focus on a model with $(i)$ a nearest neighbor attractive energy…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
High resolution angle-resolved photoemission measurements have been carried out on BaFe2As2, a parent compound of the FeAs-based superconductors. In the magnetic ordering state, there is no gap opening observed on the Fermi surface.…
Over the past decade, Finite Element Method (FEM) has served as a foundational numerical framework for approximating the terms of Time Series Expansion (TSE) as solutions to transient Partial Differential Equation (PDE). However, the…
Charge-density wave order is now understood to be a widespread feature of underdoped cuprate high-temperature superconductors, although its origins remain unclear. While experiments suggest that the charge-ordering wavevector is determined…
The Fe-based superconducting KxFe2-ySe2 (0.6 {\leg} x {\leg} 1, 0.2{\leg} y {\leg} 0.4) compounds, unlike the well-known RFe2As2 (R = Ba, Sr, Ca) superconductors, contain complex structural features and notable physical properties, such as…
Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs, in which a wide-band gap $\delta$ phase competes with the photoactive perovskite…