No Arabic abstract
The effect of electronic correlations on the orbital magnetization in real materials has not been explored beyond a static mean-field level. Based on the dynamical mean-field theory, the effect of electronic correlations on the orbital magnetization in layered ferromagnet VI$_3$ has been studied. A comparison drawn with the results obtained from density functional theory calculations robustly establishes the crucial role of dynamical correlations in this case. In contrast to the density functional theory that leads to negligible orbital magnetization in VI$_3$, in dynamical mean-field approach the orbital magnetization is greatly enhanced. Further analysis show that this enhancement is mainly due to the enhanced local circulations of electrons, which can be attributed to a better description of the localization behavior of correlated electrons in VI$_3$. The conclusion drawn in our study could be applicable to a wide range of layered materials in this class.
VI$_{3}$ is a ferromagnet with planar honeycomb sheets of bonded V$^{3+}$ ions held together by van der Waals forces. We apply neutron spectroscopy to measure the two dimensional ($J/J_{c} approx 17$) magnetic excitations in the ferromagnetic phase, finding two energetically gapped ($Delta approx k_{B} T_{c} approx$ 55 K) and dispersive excitations. We apply a multi-level spin wave formalism to describe the spectra in terms of two coexisting domains hosting differing V$^{3+}$ orbital ground states built from contrasting distorted octahedral environments. This analysis fits a common nearest neighbor in-plane exchange coupling ($J$=-8.6 $pm$ 0.3 meV) between V$^{3+}$ sites. The distorted local crystalline electric field combined with spin-orbit coupling provides the needed magnetic anisotropy for spatially long-ranged two-dimensional ferromagnetism in VI$_{3}$.
Transition-metal heterostructures offer the fascinating possibility of controlling orbital degrees of freedom via strain. Here, we investigate theoretically the degree of orbital polarization that can be induced by epitaxial strain in LaNiO$_3$ films. Using combined electronic structure and dynamical mean-field theory methods we take into account both structural distortions and electron correlations and discuss their relative influence. We confirm that Hunds rule coupling tends to decrease the polarization and point out that this applies to both the $d^8underline{L}$ and $d^7$ local configurations of the Ni ions. Our calculations are in good agreement with recent experiments, which revealed sizable orbital polarization under tensile strain. We discuss why full orbital polarization is hard to achieve in this specific system and emphasize the general limitations that must be overcome to achieve this goal.
We present a formalism to calculate the orbital magnetization of interacting Dirac fermions under a magnetic field. In this approach, the divergence difficulty is overcome with a special limit of the derivative of the thermodynamic potential with respect to the magnetic field. The formalism satisfies the particle-hole symmetry of the Dirac fermions system. We apply the formalism to the interacting Dirac fermions in graphene. The charge and spin orderings and the exchange interactions between all the Landau levels are taken into account by the mean-field theory. The results for the orbital magnetization of interacting Dirac fermions are compared with that of non-interacting cases.
The dynamical mean-field theory is employed to study the orbital-selective Mott transition (OSMT) of the two-orbital Hubbard model with nearest neighbor hopping and next-nearest neighbor (NNN) hopping. The NNN hopping breaks the particle-hole symmetry at half filling and gives rise to an asymmetric density of states (DOS). Our calculations show that the broken symmetry of DOS benefits the OSMT, where the region of the orbital-selective Mott phase significantly extends with the increasing NNN hopping integral. We also find that Hunds rule coupling promotes OSMT by blocking the orbital fluctuations, but the influence of NNN hopping is more remarkable.
Despite the absence of an apparent triangular pattern in the crystal structure, we observe unusually well pronounced 1/3 magnetization plateaus in the quasi one-dimensional Ising spin chain compound CoGeO$_3$ which belongs to the class of pyroxene minerals. We succeeded in uncovering the detailed microscopic spin structure of the 1/3 magnetization plateau phase by means of neutron diffraction. We observed changes of the initial antiferromagnetic zero-field spin structure that are resembling a regular formation of antiferromagnetic domain wall boundaries, resulting in a kind of modulated magnetic structure with 1/3-integer propagation vector. The net ferromagnetic moment emerges at these domain walls whereas two third of all antiferromagnetic chain alignments can be still preserved. We propose a microscopic model on the basis of an anisotropic frustrated square lattice to explain the observations.