Related papers: Bond order potential for FeSi
Fe1+xTe0.5Se0.5 is the archetypical iron-based superconductor. Here we show that the superconducting state is controlled by the stacking of its anti-PbO layers, such that homogeneous ordering hinders superconductivity and the highest volume…
The orbital multiplicity in multiband superconductors yields orbital differentiation in normal-state properties, and can lead to orbital-selective spin-fluctuation Cooper pairing. This phenomenon has become increasingly pivotal in…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
Unless special conditions apply, the attempt to solve ill-conditioned systems of linear equations with standard numerical methods leads to uncontrollably high numerical error. Often, such systems arise from the discretization of operator…
The pairing mechanism in different classes of correlated materials, including iron based superconductors, is still under debate. For FeSe monolayers, uniform nematic fluctuations have been shown in a lattice Monte Carlo study to play a…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
We study a mixture of fermionic and bosonic cold atoms on a two-dimensional optical lattice, where the fermions are prepared in two hyperfine (isospin) states and the bosons have Bose-Einstein condensed (BEC). The coupling between the…
We have further developed and extended a method for calculation of atomic properties based on a combination of the configuration interaction and coupled-cluster approach. We have applied this approach to the calculation of different…
Unconventional superconductivity often intertwines with various forms of order, such as the "nematic" order which breaks the rotational symmetry of the lattice. Investigation of these ordered phases sheds crucial light on the…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We consider the pairing state due to the usual BCS mechanism in substances of cubic and hexagonal symmetry where the Fermi surface forms pockets around several points of high symmetry. We find that the symmetry imposed on the multiple…
Global electromagnetic gyrokinetic simulations are performed with the Particle-in-Cell code ORB5 for an ITER Pre-Fusion-Power-Operation (PFPO) plasma scenario, with half-field (2.65 T) and half-current (7.5 MA). We report on a 'multi-scale'…
The physics of the crossover between weak-coupling Bardeen-Cooper-Schrieffer (BCS) and strong-coupling Bose-Einstein-condensate (BEC) limits gives a unified framework of quantum bound (superfluid) states of interacting fermions. This…
The criteria for bosonization of Cooper pairs and novel Bose-liquid superconductivity and superfluidity in high-$T_c$ cuprates and other pseudogap matters are formulated by using the uncertainty principle and the boson mean field theory. We…
In paired Fermi systems, strong many-body effects exhibit in the crossover regime between the Bardeen-Cooper-Schrieffer (BCS) and the Bose-Einstein condensation (BEC) limits. The concept of the BCS-BEC crossover, which is studied…
We review the progress of nonmagnetic impurity doping study on the Fe-based superconductors. On the theoretical side, two highly potential candidates for the pairing symmetry order parameter, i.e. the multi-gap s++ and s+- wave models, have…
Recently it was discovered that altering the shape of the meta stable and unstable branches of an equation of state (EOS) can greatly improve the numerical accuracy of liquid and gas densities in the pseudopotential method. Inspired by this…
We suggest a technique for the observation of a predicted supersolid phase in extended Bose-Hubbard models which are potentially realizable in cold atom optical lattice systems. In particular, we discuss important subtleties arising from…
Theoretical and computational studies of the quantum phase diagram of the one-dimensional half-filled extended Hubbard model (EHM) indicate a narrow bond order wave (BOW) phase with finite magnetic gap $E_m$ for on-site repulsion $U < U^*$,…