相关论文: Assessing the SCAN functional for itinerant electr…
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models of thermal spin disorder are considered, including the…
In metals with finite magnetization $\vec{M}$, experiment shows that transverse polarized dc spin currents $\vec{J}_{i}$ both decay and precess on crossing a finite sample thickness. The present work uses Onsager's irreversible…
We report magneto-crystalline anisotropy (MCA) calculations of Fe, Co and Ni slabs of various thicknesses and crystallographic orientations from two Density Functional Theory codes based either on a plane wave or a local atomic basis set…
We have investigated the temperature (T)-dependent evolution of electronic structures and magnetic properties of an itinerant ferromagnet SrRuO3, employing the combined scheme of the density functional theory and the dynamical mean-field…
The ferromagnetic resonance of thin sputtered Ni80Fe20 films grown on Nb is measured. By varying the temperature and thickness of the Nb the role of the superconductivity on the whole ferromagnetic layer in these heterostructures is…
Half-metallic ferromagnets can produce fully spin-polarized conduction electrons and can be applied to fabricate spintronic devices. Thus, in this study, the electronic structure, magnetic properties, and optical properties of GaSb, which…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
We investigate the itinerant ferromagnetism using a diluted spin-fermion model, derived from a repulsive Hubbard model, where itinerant fermions are coupled antiferromagnetically to auxiliary fields in a three-dimensional simple cubic…
The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r$^2$SCAN) has been…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…
Employment of the non-trivial proximity effect in superconductor/ferromagnet (S/F) heterostructures for the creation of novel superconducting devices requires accurate control of magnetic states in complex thin-film multilayers. In this…
This review compiles results of experimental and theoretical studies on thin films and quantum structures of semiconductors with randomly distributed Mn ions, which exhibit spintronic functionalities associated with collective ferromagnetic…
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
Using a first principles based, magnetic tight-binding total energy model, the magnetization energy and moments are computed for various ordered spin configurations in the high pressure polymorphs of iron (fcc, or $\gamma$-Fe, and hcp, or…
Spin currents can exert spin-transfer torques on magnetic systems even in the limit of vanishingly small net magnetization, as is the case for antiferromagnets. Here, we experimentally show that a spin-transfer torque is operative in a…
We studied the proximity effect between a superconductor (Nb) and a diluted ferromagnetic alloy (CuNi) in a bilayer geometry. We measured the local density of states on top of the ferromagnetic layer, which thickness varies on each sample,…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…