Related papers: Structure and magnetism of disordered carbon
The ground state properties of the Shastry-Sutherland model in the presence of an external field are investigated by means of variational states built up from unpaired spins (monomers) and singlet pairs of spins (dimers). The minimum of the…
The electronic structure in the vicinity of the 1-heptagonal and 1-pentagonal defects in the carbon graphene plane is investigated. Using a continuum gauge field-theory model the local density of states around the Fermi energy is calculated…
The electronic structure of the low-temperature (LT) monoclinic magnetite, Fe3O4, is investigated using the local spin density approximation (LSDA) and the LSDA+U method. The self-consistent charge ordered LSDA+U solution has a pronounced…
Global minimum structures of neutral (Fe2O3)n clusters with n = 1-5 were determined employing the genetic algorithm in combination with ab initio parameterized interatomic potentials and subsequent refinement at the density functional…
We have used the Stern-Gerlach deflection technique to study magnetism in chromium clusters of 20-133 atoms. Between 60 K and 100 K, we observe that these clusters have large magnetic moments and respond superparamagnetically to applied…
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
The spin structure of wave functions is reflected in the magnetic structure of the one-particle density matrix. Indeed, for single determinants we can use either one to determine the other. In this work we discuss how one can simply examine…
We develop a structured theoretical framework used in our recent articles [Eur. Phys. J. B 92, 93 (2019) and Phys. Rev. B 101, 094427 (2020)] to characterize the unusual behavior of the magnetic spectrum, magnetization and magnetic…
The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed experimentally, using x-ray magnetic circular dichroism…
The physics of Sunspots is a fascinating and demanding field of research in solar astronomy. Interaction of magnetic fields and plasma flows takes place in a tangled magnetic geometry and occurs on spatial scales that pose a continuous…
We present an ab initio DFT study of the magnetic moments that arise in graphite by creating single carbon vacancies in a 3-D graphite network, using a full potential, all electron, spin polarized electronic structure calculations. In…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
Carbon materials are attracting increasing attention due to the novelty of the associated physical properties and the potential applications in high-tech devices. The possibility to achieve outstanding properties in macroscopic carbon…
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 present the magnetic and electric field structures as well as the currents and charge densities of pulsar magnetospheres which do not obey the ideal condition, ${\bf E \cdot B =0}$. Since the acceleration of particles and the production…
The magnetic properties of the triangular magnet CeMgAl$_{11}$O$_{19}$ were investigated by magnetization and specific heat measurements down to $T=0.03\,$K on single crystals grown by the floating zone method. The formation of effective…
Accurately predicting magnetic behavior across diverse materials systems remains a longstanding challenge due to the complex interplay of structural and electronic factors and is pivotal for the accelerated discovery and design of…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
The magnetic structure for the newly discovered iron-arsenide compound \CaFeAs has been studied by neutron powder diffraction. Long-range magnetic order is detected below 85K, with an incommensurate modulation described by the propagation…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…