Related papers: Assessing the SCAN functional for itinerant electr…
Ordered states in itinerant magnets may be related to magnetic moments displaying some weak local moment characteristics, as in intermetallic compounds hosting transition metal coordination complexes. In this paper, we report on the Fe…
The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are…
Iron-based layered systems are of great interest because of their ability to tune effective material parameters such as magnetic anisotropy energy (MAE). The influence of the crystallographic structure of Fe, its thickness, and the presence…
The study of magnetism in transition metals is a cornerstone in understanding complex electronic and magnetic interactions in condensed matter systems. Among transition metal elements, body-centered cubic (bcc) chromium stands out because…
We study the Fe/W(110) monolayer system through a combination of first principles calculations and atomistic spin dynamics simulations. We focus on the dispersion of the spin waves parallel to the [001] direction. Our results compare…
The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN)…
There are two competing views of itinerant ferromagnetism, the first viewing ferromagnetism as resulting from the indirect coupling between local moments via the itinerant carrier dynamics, the so-called RKKY mechanism, while in the…
Electronic and magnetic structure of $(100)$ films of K and Cs are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT) using both local spin density approximation (LSDA) and the…
We used the proximity effect as a tool to achieve an ideal (barrier - free) NS boundary for quantitative evaluation of transport phenomena that accompany converting dissipative current into supercurrent in NS systems with unconventional…
We report magnetic measurements up to 1200 K on multi-walled carbon nanotube mats using Quantum Design vibrating sample magnetometer. Extensive magnetic data consistently show two ferrromagnetic-like transitions at about 1000 K and 1275 K,…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
The magnetic and surface properties of some transition metals have been investigated within the tight-binding approximation, including Coulomb correlations. These surface properties are calculated after applying a charge neutrality rule…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…
Among the ferromagnetic binary alloys, body centered cubic (bcc) Fe-Co is the one showing the highest magnetization. It is known experimentally that ordered Fe-Co structures show a larger magnetization than the random solid solutions with…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
We investigated the magnetic and thermoelectric properties of the full Heusler alloy Co$_2$NbSn, which exhibits a martensitic transformation at 240 K. Magnetization measurements reveal weak itinerant ferromagnetism in the martensitic phase,…
The chiral helimagnet, $Cr_{1/3}NbS_{2}$, hosts exotic spin textures, whose influence on the magneto-transport properties, make this material an ideal candidate for future spintronic applications. To date, the interplay between macroscopic…
Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…
We present a systematic density functional theory study of the electronic structure of copper phthalocyanine (CuPc), using several different (semi)-local and hybrid functionals, and compare the results to experimental photoemission data. We…