Related papers: Assessing the SCAN functional for itinerant electr…
The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…
Starting from exact expression for the dynamical spin susceptibility in the time-dependent density functional theory a controversial issue about exchange interaction parameters and spin-wave excitation spectra of itinerant electron…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
Recently, a non-iterative multi-frequency subspace migration imaging algorithm was developed based on an asymptotic expansion formula for thin, curve-like electromagnetic inclusions and the structure of singular vectors in the Multi-Static…
We report on a numerical study of the density matrix functional introduced by Lieb, Solovej and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes {\em exactly} the quantum mechanical ground…
Static correlation error(SCE) inevitably emerges when a dissociation of a covalent bond is described with a conventional denstiy-functional theory (DFT) for electrons. SCE gives rise to a serious overshoot in the potential energy at the…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
Room temperature coexistence of ferromagnetism and ferroelectricity in a thin film of a novel material of nominal composition PbTi0.5Fe0.5O3-d is probed by standard ferroelectric and ferromagnetic hysteresis loop measurements and by…
The resistivity model as a function of temperature and ionization energy (doping) is derived with further confinements from spin-disorder scattering in ferromagnetic phase. Magnetization and polaronic effects capture the mechanism of both…
We studied the structural and magnetic properties of \FeC~thin films deposited by co-sputtering of Fe and C targets in a direct current magnetron sputtering (dcMS) process at a substrate temperature (\Ts) of 300, 523 and 773\,K. The…
We compare the results of measurements of the magnetic susceptibility Chi(T), the linear coefficient of specific heat Gamma(T)=C(T)/T and 4f occupation number nf(T) for the intermediate valence compounds YbXCu4 (X = Ag, Cd, In, Mg, Tl, Zn)…
A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy…
With density functional theory, studied are the local magnetic moments in Fe-Al alloys depending on concentration and Fe nearest environment. At zero temperature, the system can be in different states: ferromagnetic, antiferromagnetic and…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We report investigation of ferromagnetic resonance phenomenon in ferromagnetic thin films with essentially non-uniform composition. Epitaxial Pd-Fe thin film with linear distribution of Fe content across the thickness is used as the model…
We study selected transition metal related point defects in silicon and silicon carbide semiconductors by a range separated hybrid density functional (HSE06). We find that HSE06 does not fulfill the generalized Koopmans' Theorem for every…
We investigate near-Fermi-energy (EF) element-specific electronic and spin states of ferromagnetic van der Waals (vdW) metal Fe5GeTe2. The soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) measurement provides spectroscopic…
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly…
We report the thermal expansion, critical behavior, magnetocaloric effect (MCE), and magnetoresistance ($MR$) on the polycrystalline Mn$_{1.4}$Fe$_{3.6}$Si$_{3}$ compound around the ferromagnetic transition. A large negative volume thermal…