Related papers: Structure and magnetism of disordered carbon
A systematic search for extremely deformed structures in the N~Z nuclei of the A~40 mass region has been performed for the first time in the framework of covariant density functional theory. At spin zero such structures are located at high…
We present a method for parametric modelling of the physical components of the Galaxy's magnetised interstellar medium, simulating the observables, and mapping out the likelihood space using a Markov Chain Monte-Carlo analysis. We then…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
We report the magnetic structure of nominally 10% Cd-doped CeIrIn$_5$, CeIr(In$_{0.9}$Cd$_{0.1}$)$_5$, determined by elastic neutron scattering. Magnetic intensity was observed only at the ordering wave vector $Q_{AF} = (1/2,1/2,1/2)$,…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
Based on first-principles density-functional theory calculations we investigate the electronic structure of hexanuclear "ferric wheels" M Fe_6[N(CH_2 CH_2 O)_3]_6 Cl (M = Li, Na) in their antiferromagnetic ground state. The electronic…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
In comparison to 3d or 4f metals, magnetism in actinides remains poorly understood due to experimental complications and the exotic behavior of the 5f states. In particular, plutonium metal is most especially vexing. Over the last five…
Frustrated lattices1-3, characterized by minor breakdown in local order in an otherwise periodic lattice, lead to simultaneous possibilities of several ground states which can trigger unique physical properties, in condensed matter systems.…
The magnetic domain configuration of a system reveals a wealth of information about the fundamental magnetic properties of that system and can be a critical factor in the operation of magnetic devices. Not only are the details of the domain…
Magnetic graphene-ribbon is a candidate for realizing future ultra high density 100 tera bit/inch2 class data storage media. Multiple spin state analysis was done based on the density function theory. A typical model was a super cell…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…
We report on the synthesis and structural characterization of the magnetocaloric FeMnP$_{0.75}$Si$_{0.25}$ compound. Two types of samples (as quenched and annealed) were synthesized and characterized structurally and magnetically. We have…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
The electronic structure of heavy elements, when described in a space-time which the metric is affected by the electromagnetic interaction, presents instabilities. These instabilities increase with the atomic number, and above a critical…
Zinc and cadmium clusters interacting with a Gupta potential have previously been identified as prototypical metallic systems that exhibiting disordered cluster structures. Here, putative global minima of the potential energy have been…
Different configurations of magnetic orders and cation distributions for NiFe2O4 are studied by the density functional based methods with the possible inclusion of the on-site Coulomb interaction U. The lowest energy state is an inverse…
We consider two species of bosons in one dimension near the Tonks-Girardeau limit of infinite interactions. For the case of equal masses and equal intraspecies interactions, the system can be mapped to a S=1/2 XXZ Heisenberg spin chain,…