Related papers: Dissecting physics of carbon ordering in bcc iron
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
Earth's inner core consists of mainly iron with a bit of light elements. Understanding of its structure and related physical properties has been elusive for both experiment and theory due to its required extremely high pressure and…
We show that in manganites close to half-doping novel non-bipartite magnetic phases appear due to the interplay between double exchange, superexchange and orbital ordering. In considerable part of the phase diagram the groundstate has a…
Single-site dynamical mean field theory is used to determine the magnetic and orbital-ordering phase diagram for a model of electrons moving on a lattice with three orbital states per site and with the fully rotationally invariant…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
External magnetic fields reduce diffusion of carbon in BCC iron, but the physical mechanism is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at…
Thermodynamics of spin dimer system BaCuSi_2O_6 is studied using a quantum Monte Carlo calculation (QMC) and a bond-operator mean field theory. We propose that a new type of boson, which, rather than being hard-core, allows up to two…
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…
The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…
We propose a practically accessible non-mean-field ground state of Bose-Einstein condensation (BEC), which occurs in an interspecies two-particle entangled state, and is thus described by an entangled order parameter. A suitably defined…
Earth's inner core exhibits an unusually high Poisson's ratio and noticeable elastic anisotropy. The mechanisms responsible for these features are critical for understanding the evolution of the Earth but remain unclear. This study…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
One view of the cuprate high-transition temperature (high-Tc) superconductors is that they are conventional superconductors where the pairing occurs between weakly interacting quasiparticles, which stand in one-to-one correspondence with…
The underdoped phase diagram of the iron-based superconductors exemplifies the complexity common to many correlated materials. Indeed, multiple ordered states that break different symmetries but display comparable transition temperatures…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
We study the classical 120-degree and related orbital models. These are the classical limits of quantum models which describe the interactions among orbitals of transition-metal compounds. We demonstrate that at low temperatures these…
Magnetite (Fe$_{3}$O$_{4}$) is a mixed valent system where electronic conductivity occurs on the B-site (octahedral) iron sublattice of the spinel structure. Below $T_{V}=122$ K, a metal-insulator transition occurs which is argued to arise…
Experiments showed that solute Mn in bcc iron is in antiferromagnetic (AFM) coupling with iron neighbours below 2 at.% Mn, but is in ferromagnetic (FM) coupling at higher concentrations. Surprisingly, although Mn is an important alloying…
An orbital ordering occurs in many transition metal compounds with Jahn-Teller ions and plays an important role in these materials. At the same time, exchange interactions in orbitally degenerate systems are inherently frustrated, even in…
Neutron diffraction is used to investigate the field-induced, antiferromagnetically ordered state in the two-leg spin-ladder material (Hpip)2CuBr4. This "classical" phase, a consequence of weak interladder coupling, is nevertheless highly…