Related papers: Lattice relaxations in disordered Fe-based materia…
Disorder-free localization (DFL) is an ergodicity breaking mechanism that has been shown to occur in lattice gauge theories in the quench dynamics of initial states spanning an extensive number of gauge superselection sectors. Whether DFL…
Ultracold dipolar particles pinned in optical lattices or tweezers provide an excellent platform for studying out-of-equilibrium quantum magnetism with dipole-mediated couplings. Starting with an initial state with spins of opposite…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…
The three-dimensional (3D) magnet KBaFe$_2$(PO$_4$)$_3$ hosts a double-trillium lattice of Fe$^{3+}$ (spin, $S=5/2$) ions offering a prototypical platform to study the frustration induced effects in 3D. Through magnetization, specific heat,…
We report a microscopic investigation of the magnetic structure and electronic properties of LaMnSi in its antiferromagnetic (AFM) state using nuclear magnetic resonance (NMR). Field-swept $^{55}$Mn- and $^{139}$La-NMR spectra, as well as…
Vacancy is one of the most frequent defects in metals. We study the impacts of magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe, via density functional theory (DFT) and effective interaction models combined with…
Though ubiquitous in many engineering applications, including drug delivery, the compound droplet hydrodynamics in confined geometries have been barely surveyed. For the first time, this study thoroughly investigates the hydrodynamics of a…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…
Materials featuring touching points, localized states, and flat bands are of great interest in condensed matter and artificial systems due to their implications in topology, quantum geometry, superconductivity, and interactions. In this…
We study the effect of atomic relaxation on the structure of moir\'e patterns in twisted graphene on graphite and double layer graphene by large scale atomistic simulations. The reconstructed structure can be described as a superlattice of…
The half-filled Hubbard model on the Bethe lattice with coordination number $z=3$ is studied using the density-matrix renormalization group (DMRG) method. Ground-state properties such as the energy $E$, average local magnetization $<\hat…
Due to the large perpendicular magnetic anisotropy originating from spin-orbit coupling, magnetoelastic coupling is generally reported in easy-plane magnets with rectangular lattice where the easy magnetization is coupled with the lattice…
We present the first unquenched lattice-QCD calculation of the form factors for the decay $B\rightarrow D^\ast\ell\nu$ at nonzero recoil. Our analysis includes 15 MILC ensembles with $N_f=2+1$ flavors of asqtad sea quarks, with a strange…
The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii) invariant energetics with change in electron spin in a half…
The effects of lattice relaxation in LaTiO$_3$/SrTiO$_3$ superlattices are investigated using a combination of LDA$+U$ density functional theory, and Hartree-Fock effective Hamiltonian calculations. We find noticeable ($\sim 0.1$--0.2 \AA)…
The magnetic properties of Fe$_2$Ta and Fe$_2$W in the hexagonal Laves phase are computed using density functional theory in the generalised gradient approximation, with the full potential linearised augmented plane wave method. The alloy…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…
Using dynamical density functional theory (DDFT) methods we investigate the laning instability of a sheared colloidal suspension. The nonequilibrium ordering at the laning transition is driven by non-affine particle motion arising from…
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even…