Sharif Digital Repository

The phase diagram of the Kane-Mele-Heisenberg model in a classical limit [47] contains disordered regions in the coupling space, as the result of competition between different terms in the Hamiltonian, leading to frustration in finding a unique ground state. In this work we explore the nature of these phases in the quantum limit, for a S = 1/2. Employing exact diagonalization in Sz and nearest neighbour valence bond bases, and bond and plaquette valence bond mean field theories, we show that the disordered regions are divided into ordered quantum states in the form of plaquette valence bond crystals and staggered dimerized phases  

Using tight binding band picture for 2D graphite, and the Hubbard interaction, recently we obtained a gapless, neutral spin-1 collective mode branch in graphite [Phys. Rev. Lett. 89, 016402], In this paper we present a detailed RPA analysis of the Neutron Scattering cross section for this collective mode. Near K-point and very close to Γ-point, the intensity of neutron scattering peaks vanishes as q3. This is shown using a simple Dirac cone model for the graphite band structure, which captures the small-q behavior of the system. As we move away from the Γ- and Κ-points in the Brillouin zone of the collective mode momenta, we can identify our collective mode quanta with spin triplet excitons... 

We study the effect of quantum fluctuations by means of a transverse magnetic field (Γ) on the highly degenerate ground state of antiferromagnetic J1−J2 Ising model on the square lattice, at the limit J2/J1=0.5. We show that harmonic quantum fluctuations based on single spin flips can not lift such degeneracy, however an-harmonic quantum fluctuations based on multi spin cluster flip excitations lift the degeneracy toward a unique ground state with string-valence bond solid (VBS) nature. A cluster operator formalism has been implemented to incorporate an-harmonic quantum fluctuations. We show that cluster-type excitations of the model lead not only to lower the excitation energy compared with... 

We study an S = 1/2 Heisenberg model on the honeycomb lattice with first and second neighbor antiferromagnetic exchange (J1-J2 model), employing exact diagonalization in both the Sz = 0 basis and nearest neighbor singlet valence bond (NNVB) basis. We find that for 0.2 < J2/J1 < 0.3, the NNVB basis gives a proper description of the ground state in comparison with the exact results. By analyzing the dimer-dimer as well as the plaquette-plaquette correlations and also defining appropriate structure factors, we investigate possible symmetry breaking states as the candidates for the ground state in the frustrated region. We provide a body of evidence in favor of plaquette valence bond ordering... 

We study the zero-Temperature phase diagram of transverse field Ising model on the J 1-J 2 square lattice. In zero magnetic field, the model has a classical Néel phase for J 2/J 1 < 0.5 and an antiferromagnetic collinear phase for J 2/J 1 > 0.5. We incorporate harmonic fluctuations by using linear spin wave theory (LSWT) with single spin flip excitations above a magnetic order background and obtain the phase diagram of the model in this approximation. We find that harmonic quantum fluctuations of LSWT fail to lift the large degeneracy at J 2/J 1 = 0.5 and exhibit some inconsistent regions on the phase diagram. However, we show that anharmonic fluctuations of cluster operator approach (COA)... 

Mononuclear nonheme iron containing systems are versatile and vital oxidants of substrate hydroxylation reactions in many biosystems, whereby the rate constant of hydroxylation correlates with the strength of the C-H bond that is broken in the process. The thermodynamic reason behind these correlations, however, has never been established. In this work results of a series of density functional theory calculations of substrate hydroxylation by a mononuclear nonheme iron(IV)-oxo oxidant with a 2 His/ 1Asp structural motif analogous to aketoglutarate dependent dioxygenases are presented. The calculations show that these oxidants are very efficient and able to hydroxylate strong C-H bonds,...