Related papers: Lattice relaxations in disordered Fe-based materia…
We study the magnetic ordering transition for a system of harmonically trapped ultracold fermions with repulsive interactions in a cubic optical lattice, within a real-space extension of dynamical mean-field theory (DMFT). Using a quantum…
Point defects in body-centred cubic Fe, Cr and concentrated random magnetic Fe-Cr are investigated using density functional theory and theory of elasticity. The volume of a substitutional Cr atom in ferromagnetic bcc Fe is approximately…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
Disorder plays a crucial role in many systems particularly in solid state physics. However, the disorder in a particular system can usually not be chosen or controlled. We show that the unique control available for ultracold atomic gases…
We describe a `disordered local moment' (DLM) first-principles electronic structure theory which demonstrates that tricritical metamagnetism can arise in an antiferromagnetic metal due to the dependence of local moment interactions on the…
We study the discrete-to-continuum limit of ferromagnetic spin systems when the lattice spacing tends to zero. We assume that the atoms are part of a (maybe) non-periodic lattice close to a flat set in a lower dimensional space, typically a…
The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 {\AA} from the…
This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
We investigate the magnetic behavior of the 6H-perovskite dimer lattice Ba$_3$Zn$_{1-x}$Ca$_x$Ru$_2$O$_9$ using analytical theory, density functional theory, inelastic neutron scattering, and modeling of historical magnetization and…
We investigate magnetic properties of CrTe$_2$ within the density functional theory (DFT) approach in ferromagnetic phase and combination of DFT and dynamical mean field theory (DFT+DMFT) approach in paramagnetic phase. We show that few…
We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…
Using a combination of density-functional perturbation theory and the itinerant coherent potential approximation, we study the effects of atomic relaxation on the inelastic incoherent neutron scattering cross sections of disordered…
This is a follow-up to our earlier work for the energies and the charge (vector) and matter (scalar) distributions for S-wave states in a heavy-light meson, where the heavy quark is static and the light quark has a mass about that of the…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
We study magnetic phases of two-component mixtures of ultracold fermions with repulsive interactions in optical lattices in the presence of hopping imbalance. Our analysis is based on dynamical mean-field theory (DMFT) and its real-space…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
We present an efficient preconditioning technique for accelerating the fixed point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low rank approximation of the dielectric matrix…
Research over the years has shown that the formation of the Fe$_3$Si phase in FINEMET (Fe-Si-Nb-B-Cu) alloys leads to superior soft magnetic properties. In this work, we use a CALPHAD approach to derive Fe-Si phase diagrams to identify the…