The high Curie temperature multiferroic compound, CuO, has a quasidegenerate magnetic ground state that makes it prone to manipulation by the so called ``order-by-disorder mechanism. First principle computations supplemented with Monte Carlo simulati
ons and experiments show that isovalent doping allows to stabilize the multiferroic phase in non-ferroelectric regions of the pristine material phase-diagram with experiments reaching a 250% widening of the ferroelectric temperature window with 5% of Zn doping. Our results allow to validate the importance of a quasidegenerate ground state on promoting multiferroicity on CuO at high temperatures and open a path to the material engineering of new multiferroic materials.
We study the spin dynamics of a Heisenberg model at finite temperature in the presence of an external field or a uniaxial anisotropy. For the case of the uniaxial anisotropy our simulations show that the macro moment picture breaks down. An effect wh
ich we refer to as a spin-wave instability (SWI) results in a non-dissipative Bloch-Bloembergen type relaxation of the macro moment where the size of the macro moment changes, and can even be made to disappear. This relaxation mechanism is studied in detail by means of atomistic spin dynamics simulations.
We demonstrate the use of Langevin spin dynamics for studying dynamical properties of an archetypical spin glass system. Simulations are performed on CuMn (20% Mn) where we study the relaxation that follows a sudden quench of the system to the low te
mperature phase. The system is modeled by a Heisenberg Hamiltonian where the Heisenberg interaction parameters are calculated by means of first-principles density functional theory. Simulations are performed by numerically solving the Langevin equations of motion for the atomic spins. It is shown that dynamics is governed, to a large degree, by the damping parameter in the equations of motion and the system size. For large damping and large system sizes we observe the typical aging regime.
The dynamical behavior of the magnetism of diluted magnetic semiconductors (DMS) has been investigated by means of atomistic spin dynamics simulations. The conclusions drawn from the study are argued to be general for DMS systems in the low concentra
tion limit, although all simulations are done for 5% Mn-doped GaAs with various concentrations of As antisite defects. The magnetization curve, $M(T)$, and the Curie temperature $T_C$ have been calculated, and are found to be in good correspondence to results from Monte Carlo simulations and experiments. Furthermore, equilibrium and non-equilibrium behavior of the magnetic pair correlation function have been extracted. The dynamics of DMS systems reveals a substantial short ranged magnetic order even at temperatures at or above the ordering temperature, with a non-vanishing pair correlation function extending up to several atomic shells. For the high As antisite concentrations the simulations show a short ranged anti-ferromagnetic coupling, and a weakened long ranged ferromagnetic coupling. For sufficiently large concentrations we do not observe any long ranged ferromagnetic correlation. A typical dynamical response shows that starting from a random orientation of moments, the spin-correlation develops very fast ($sim$ 1ps) extending up to 15 atomic shells. Above $sim$ 10 ps in the simulations, the pair correlation is observed to extend over some 40 atomic shells. The autocorrelation function has been calculated and compared with ferromagnets like bcc Fe and spin-glass materials. We find no evidence in our simulations for a spin-glass behaviour, for any concentration of As antisites. Instead the magnetic response is better described as slow dynamics, at least when compared to that of a regular ferromagnet like bcc Fe.
We present a method for performing atomistic spin dynamic simulations. A comprehensive summary of all pertinent details for performing the simulations such as equations of motions, models for including temperature, methods of extracting data and nume
rical schemes for performing the simulations is given. The method can be applied in a first principles mode, where all interatomic exchange is calculated self-consistently, or it can be applied with frozen parameters estimated from experiments or calculated for a fixed spin-configuration. Areas of potential applications to different magnetic questions are also discussed. The method is finally applied to one situation where the macrospin model breaks down; magnetic switching in ultra strong fields.
