相关论文: Assessing the SCAN functional for itinerant electr…

We have investigated the critical behavior of a shandite-type half-metal ferromagnet Co3Sn2S2. It exhibits a second-order paramagnetic-ferromagnetic phase transition with TC = 174 K. To investigate the nature of the magnetic phase…

Using a newly developed quantum Monte Carlo technique, we provide strong evidence for the stability of a saturated ferromagnetic phase in the high-density regime of the two-dimensional infinite-U Hubbard model. By decreasing the electron…

We report on measurements and modeling of FE HfZrO/SiO2 Ferroelectric-Dielectric (FE-DE) FETs which indicate that many of the phenomena attributed to Negative Capacitance can be explained by a delayed response of ferroelectric domain…

Previous studies have accurately determined the effect of transition metal point defects on the properties of bcc iron. The magnetic properties of transition metal monolayers on the iron surfaces have been studied equally intensively. In…

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…

We theoretically analyze the anisotropic magnetoresistance (AMR) effects of bcc Fe (+), fcc Co (+), fcc Ni (+), Fe$_4$N (-), and a half-metallic ferromagnet (-). The sign in each ( ) represents the sign of the AMR ratio observed…

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…

The magnetic excitation spectrum of itinerant magnets exhibits rich and complex spectral features that often complicate interpretation of the underlying physics. For perturbations in the long wavelength limit, one obtains a well defined…

We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…

We investigate Mn substitution at the Fe site in PrFe1-xMnxAsO0.7F0.3 (0 to 0.1) using structural, Raman, density functional theory (DFT), transport, and magnetic measurements. X-ray diffraction and Raman analyses confirm preferential Mn…

An investigation of the structural, magnetic, thermodynamic, and charge transport properties of non-centrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic…

We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…

A micromagnetic framework for magnetic small-angle neutron scattering (SANS) is presented that accounts for weak symmetric anisotropic exchange in centrosymmetric nanocrystalline ferromagnets. The exchange interaction is expressed via a…

Using first-principle density functional theory calculations combined with insight from a tight-binding representation, dynamical mean field theory, and linear response theory, we have extensively investigated the electronic structures and…

Using Density functional theory and non-equilibrium Green's function formalism, spin dependent electron transport in Fe/Mo$_x$Cr$_{1-x}$S$_2$/Fe magnetic tunnel junction is studied. Spin transport for different thicknesses (1, 3, 5, and 7…

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…

A systematic investigation of the microscopic conditions stabilizing itinerant ferromagnetism of correlated electrons in a single-band model is presented. Quantitative results are obtained by quantum Monte Carlo simulations for a model with…

Quantum coherence of electrons in ferromagnetic metals is difficult to assess experimentally. We report the first measurements of time-dependent universal conductance fluctuations in ferromagnetic metal (Ni$_{0.8}$Fe$_{0.2}$) nanostructures…

We assess the accuracy and computational efficiency of the recently developed meta-generalized gradient approximation (metaGGA) functional, the restored regularized strongly constrained and appropriately normed (r$^2$SCAN), in transition…

The magnetic force theorem provides convenient ways to study exchange interactions in magnetic systems. However, it is well known that short range interactions in itinerant magnetic systems are poorly described with the conventional use of…