Related papers: Structure and magnetism of disordered carbon
The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory…
Using analytic and numerical methods, we study a $2d$ Hamiltonian model of interacting particles carrying ferro-magnetically coupled continuous spins which are also locally coupled to their own velocities. This model has been characterised…
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…
Identifying the magnetic state of materials is of great interest in a wide range of applications, but direct identification is not always straightforward due to limitations in neutron scattering experiments. In this work, we present a…
$\gamma$-${\rm Ba}_{3}{\rm CoNb}_{2}{\rm O}_{9}$ realizes a disordered simple-cubic spin-$1/2$ lattice in which Co$^{2+}$ ions randomly occupy one third of the sites, placing the system close to the site-percolation threshold for magnetic…
A microscopic magnetic model for the spin-1/2 Heisenberg chain compound CuSe2O5 is developed based on the results of a joint experimental and theoretical study. Magnetic susceptibility and specific heat data give evidence for quasi-1D…
Magnetism is a prototypical phenomenon of quantum collective state, and has found ubiquitous applications in semiconductor technologies such as dynamic random access memory (DRAM). In conventional materials, it typically arises from the…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
The magnetic and electronic structures of Fe4O5 have been investigated at ambient and high pressures via a combination of representation analysis, density functional theory (DFT+U) calculations, and M\"ossbauer spectroscopy. A few spin…
We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…
The magnetic response of CaK(Fe$_{0.949}$Ni$_{0.051}$)$_4$As$_4$ was investigated by means of the muon-spin rotation/relaxation. The long-range commensurate magnetic order sets in below the N\'{e}el temperature $T_{\rm N}= 50.0(5)$~K. The…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
We explore the magnetic phases in a Kondo lattice model on the geometrically frustrated Shastry-Sutherland lattice at metallic electron densities, searching for noncollinear and noncoplanar spin textures. Motivated by experimental…
We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…
Recent study (Yuan et. al., Phys. Rev. B 102, 014422 (2020)) revealed a SOC-independent spin splitting and spin polarization effect induced by antiferromagnetic ordering which do not necessarily require breaking of inversion symmetry or the…
The classical impact of electrical currents on magnetic nanostructures is analyzed with numerical calculations of current-density distributions and Oersted fields in typical contact geometries. For the Oersted field calculation, a hybrid…
We analyse the stability of a magnetized medium consisting of a neutral fluid and a fluid of charged particles, coupled to each other through a drag force and exposed to differential body forces (for example, as the result of radiation…
We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice…
We have prepared a series of polycrystalline samples La$_{0.5}$Sr$_{0.5}$CoO$_{3-\delta}$} with $0 < \delta \le 0.21$ and characterized their oxygen content, crystal structure, and magnetic properties. While the fully oxygenated samples are…