18 research outputs found
Phase diagram and magnetic collective excitations of the Hubbard model in graphene sheets and layers
We discuss the magnetic phases of the Hubbard model for the honeycomb lattice
both in two and three spatial dimensions. A ground state phase diagram is
obtained depending on the interaction strength
U and electronic density n. We find a first order phase transition between
ferromagnetic regions where the spin is maximally polarized (Nagaoka
ferromagnetism) and regions with smaller magnetization (weak ferromagnetism).
When taking into account the possibility of spiral states, we find that the
lowest critical U is obtained for an ordering momentum different from zero. The
evolution of the ordering momentum with doping is discussed. The magnetic
excitations (spin waves) in the antiferromagnetic insulating phase are
calculated from the random-phase-approximation for the spin susceptibility. We
also compute the spin fluctuation correction to the mean field magnetization by
virtual emission/absorpion of spin waves. In the large limit, the
renormalized magnetization agrees qualitatively with the Holstein-Primakoff
theory of the Heisenberg antiferromagnet, although the latter approach produces
a larger renormalization
Correlation and Dimerization Effects on the Physical Behavior of the Charge Transfer Salts : A DMRG Study of the Quarter-Filling t-J Model
The present work studies the quasi one-dimensional -based
compounds within a correlated model. More specifically, we focus our attention
on the composed influence of the electronic dimerization-factor and the
repulsion, on the transport properties and the localization of the electronic
density in the ground-state. Those properties are studied through the
computation of the charge gaps (difference between the ionization potential and
the electro-affinity: IP-EA) and the long- and short-bond orders of an infinite
quarter-filled chain within a model. The comparison between the
computed gaps and the experimental activation energy of the semiconductor
allows us to estimate the on-site electronic
repulsion of the molecule to .Comment: 13 pages, 4 figures, RevTe
Theory of Room Temperature Ferromagnet V(TCNE)_x (1.5 < x < 2): Role of Hidden Flat Bands
Theoretical studies on the possible origin of room temperature ferromagnetism
(ferromagnetic once crystallized) in the molecular transition metal complex,
V(TCNE)_x (1.5<x<2) have been carried out. For this family, there have been no
definite understanding of crystal structure so far because of sample quality,
though the effective valence of V is known to be close to +2. Proposing a new
crystal structure for the stoichiometric case of x=2, where the valence of each
TCNE molecule is -1 and resistivity shows insulating behavior, exchange
interaction among d-electrons on adjacent V atoms has been estimated based on
the cluster with 3 vanadium atoms and one TCNE molecule. It turns out that
Hund's coupling among d orbitals within the same V atoms and antiferromagnetic
coupling between d oribitals and LUMO of TCNE (bridging V atoms) due to
hybridization result in overall ferromagnetism (to be precise, ferrimagnetism).
This view based on localized electrons is supplemented by the band picture,
which indicates the existence of a flat band expected to lead to ferromagnetism
as well consistent with the localized view. The off-stoichiometric cases (x<2),
which still show ferromagnetism but semiconducting transport properties, have
been analyzed as due to Anderson localization.Comment: Accepted for publication in J. Phys. Soc. Jpn. Vol.79 (2010), No. 3
(March issue), in press; 6 pages, 8 figure
Exchange Interaction in Binuclear Complexes with Rare Earth and Copper Ions: A Many-Body Model Study
We have used a many-body model Hamiltonian to study the nature of the
magnetic ground state of hetero-binuclear complexes involving rare-earth and
copper ions. We have taken into account all diagonal repulsions involving the
rare-earth 4f and 5d orbitals and the copper 3d orbital. Besides, we have
included direct exchange interaction, crystal field splitting of the rare-earth
atomic levels and spin-orbit interaction in the 4f orbitals. We have identified
the inter-orbital repulsion, U and crystal field parameter,
as the key parameters involved in controlling the type of exchange
interaction between the rare earth and copper 3d spins. We have explored
the nature of the ground state in the parameter space of U, ,
spin-orbit interaction strength and the filling n. We find
that these systems show low-spin or high-spin ground state depending on the
filling of the levels of the rare-earth ion and ground state spin is
critically dependent on U and . In case of half-filling
(Gd(III)) we find a reentrant low-spin state as U is increased, for
small values of , which explains the recently reported apparent
anomalous anti-ferromagnetic behaviour of Gd(III)-radical complexes. By varying
U we also observe a switch over in the ground state spin for other
fillings . We have introduced a spin-orbit coupling scheme which goes beyond
L-S or j-j coupling scheme and we find that spin-orbit coupling does not
significantly alter the basic picture.Comment: 22 pages, 11 ps figure
Ghost excitonic insulator transition in layered graphite
Some unusual properties of layered graphite, including a linear energy
dependence of the quasiparticle damping and weak ferromagnetism at low doping,
are explained as a result of the proximity of a single graphene sheet to the
excitonic insulator phase which can be further stabilized in a doped system of
many layers stacked in the staggered () configuration
Competition between spin and charge polarized states in nanographene ribbons with zigzag edges
Effects of the nearest neighbor Coulomb interaction on nanographene ribbons
with zigzag edges are investigated using the extended Hubbard model within the
unrestricted Hartree-Fock approximation. The nearest Coulomb interaction
stabilizes a novel electronic state with the opposite electric charges
separated and localized along both edges, resulting in a finite electric dipole
moment pointing from one edge to the other. This charge-polarized state
competes with the peculiar spin-polarized state caused by the on-site Coulomb
interaction and is stabilized by an external electric field.Comment: 4 pages; 4 figures; accepted for publication in Phys. Rev. B; related
Web site: http://staff.aist.go.jp/k.harigaya/index_E.htm
Lattice relaxation and cooperativity in the low-spin to high-spin transitions in molecular crystals
Lattice relaxation and order in the low-spin to high-spin transitions in molecular crystals
Ground-state multiplicities and d-d excitations of transition-metal complexes by effective Hamiltonian method
-I Institute ofPhysical Chemistry, 103064, Moscow, K 64, -ul Ob. ukha
A model explaining the nature of ferromagnetic exchange in organometallic charge-transfer molecular stacks is presented. It arises because of both the weak delocalization of unpaired electrons occupying the acceptor sites and the ferromagnetic exchange interaction between slightly delocalized acceptor electrons and perfectly localized ones in the d orbitals of the donor sites. It is shown that both the ground state of the system and the low-energy excitations can be described (in line with Anderson s theory of exchange in insulators) with use of a one-dimensional Heisenberg spin Hamiltonian with ferromagnetic nearest-neighbor interactions. Theoretical estimates of the effective exchange parameter of the Heisenberg Hamiltonian agree with those obtained from experimental data on magnetic susceptibility and speci6c heat