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A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
The nuclear magnetic moment is an important physical observable and serves as a useful tool for the stringent test of nuclear models. For the past decades, the covariant density functional theory and its extension have been proved to be…
Ni-Mn based ternary Heusler compounds have drawn attentions lately as significant magneto-caloric effects in some of them have been observed. Substitution of Ni and Mn by other $3d$ transition metals in controlled quantity have turned out…
Van-der-Waals (vdW) ferromagnets have enabled the development of heterostructures assembled from exfoliated monolayers with spintronics functionalities, making it important to understand and ultimately tune their magnetic properties at the…
The Augmented Space Formalism coupled with Recursion method and Density Functional Theory based Tight-Binding Linear Muffin-Tin Orbitals have been applied for a first principles calculation of surface electronic and magnetic properties of…
Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
The interplay between structural and magnetic properties of nanostructured magnetic materials allows to realize unconventional magnetic effects, which results in a demand for experimental techniques to determine the magnetization profile…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
Antiferromagnetic hexagonal MnTe is a promising material for spintronic devices relying on the control of antiferromagnetic domain orientations. Here we report on neutron diffraction, magnetotransport, and magnetometry experiments on…
The crystal structure and the magnetic properties of the W1-xNbxO3-d, (x<0.03) system have been investigated. In contrast to the orthorhombic diamagnetic WO3, the material with x=0.01 is paramagnetic down to 5 K. Introducing of 2.5 at. % of…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…
Spin excitations of magnetic thin films are the founding element for novel transport concepts in spintronics, magnonics, and magnetic devices in general. While spin dynamics have been extensively studied in bulk materials, their behaviour…
An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
We conducted a small-angle neutron scattering experiments (SANS) on the ferromagnetic semi-metal EuB$_6$, where we observed direct evidence for the presence of magnetic polarons. We carried out SANS experiments over a large range of…
Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…
Much of what we know about the electronic states of high-temperature superconductors is due to photoemission and scanning tunneling spectroscopy studies of the compound Bi2212. The demonstration of well-defined quasiparticles in the…