Related papers: Structure and magnetism of disordered carbon
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
Results of the first principles study on the electronic structure and magnetism of the superconducting weak ferromagnet Y$_4$Co$_3$, are presented. Using the full potential Korringa-Kohn-Rostoker (FP-KKR) method, densities of states,…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
To efficiently manipulate magnetism is a key physical issue for modern condensed matter physics, which is also crucial for magnetic functional applications. Most previous relevant studies rely on the tuning of spin texture, while the spin…
The magnetic structure of honeycomb iridate Na$_2$IrO$_3$ is of paramount importance to its exotic properties. The magnetic order is established experimentally to be zigzag antiferromagnetic. However, the previous assignment of ordered…
The current progress in describing rare-earth-based magnets' electronic structure and magnetic properties is discussed. We use several currently popular electronic structure methods to show the typical values of critical parameters that…
We use first-principles density functional theory-based calculations to investigate structural instabilities in the high symmetry cubic perovskite structure of rare-earth (R $=$ La, Y, Lu) and Bi-based biferroic chromites, focusing on…
We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…
The recent synthesis of the chromium selenide compound LiCrSe$_2$ constitutes a valuable addition to the ensemble of two-dimensional triangular lattice antiferromagnets (2D-TLA). In this work we present the very first comprehensive study of…
Three dimensional (3D) magnetic field information on molecular clouds and cores is important for revealing their kinematical stability (magnetic support) against gravity which is fundamental for studying the initial conditions of star…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…
Structural stiffness plays an important role in engineering design. The analysis of stiffness requires precise experiments and computational models that can be difficult or time-consuming to procure. A novel relation between modal and…
We have investigated the electronic structure of ordered and disordered Sr$_2$FeMoO$_6$ using {\it ab-initio} band structure methods. The effect of disorder was simulated within super-cell calculations to realize several configurations with…
Motivated by the idea of using simple macroscopic examples to illustrate the physics of complex systems, we modify a historic experimental setup in which interacting floating magnets spontaneously self-assemble into ordered clusters. By…
The stationary states of systems with many molecular motors are studied theoretically for uniaxial and centered (aster-like) arrangements of cytoskeletal filaments using Monte Carlo simulations and a two-state model. Mutual exclusion of…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…
The energy levels of the first few low-lying states of carbon in intense magnetic fields upwards of $\approx 10^7$ T are calculated in this study. We extend our previously employed pseudospectral approach for calculating the eigenstates of…
We develop a microscopic theory of finite-temperature spin-nematic orderings in three-dimensional spatially anisotropic magnets consisting of weakly-coupled frustrated spin-1/2 chains with nearest-neighbor and next-nearest-neighbor…
Local perturbations of crystal and magnetic structure of $\gamma$-iron near carbon interstitial impurity is investigated by {\it ab initio} electronic structure calculations. It is shown that the carbon impurity creates locally a region of…