Motivated by recent experimental observation of an hydrostatic pressure induced transition from semiconductor to semimetal in black phosphorus [Chen et al. in arXiv:1504.00125], we present the first principles calculation on the pressure effect of th
e electronic structures of black phosphorus. It is found that the band crossover and reversal at the Z point occur around the critical pressure Pc1=1.23 Gpa, and the band inversion evolves into 4 twofold-degenerate Dirac cones around the Z point, suggesting a 3D Dirac semimetal. With further increasing pressure the Dirac cones in the Gamma-Z line move toward the Gamma point and evolve into two hole-type Fermi pockets, and those in the Z-M lines move toward the M point and evolve into 2 hole-type Fermi pockets up to P=4.0 Gpa. It demonstrates clearly that the Lifshitz transition occurs at $P_{c1}$ from semiconductor to 3D Dirac semimetal protected by the nonsymmorphic space symmetry of bulk. This suggests the bright perspective of black phosphorus for optoelectronic and electronic devices due to its easy modulation by pressure.
Using a variational Monte Carlo method, we investigate the nematic state in iron-base superconductors based on a three-band Hubbard model. Our results demonstrate that the nematic state, formed by introducing an anisotropic hopping order into the pro
jected wave function, can arise in the underdoped regime when a realistic off-site Coulomb interaction $V$ is considered. {color {red} We demonstrate that the off-site Coulomb interaction $V$, which is neglected so far in the analysis of iron-base superconductors, make a dominant contribution to the stabilization of nematic state. We calculate the doping dependencies of the anisotropic properties such as the unequal occupation of $d_{xz}$ and $d_{yz}$ orbitals, anisotropies of kinetic energy and spin correlations, and show that they are all suppressed upon electron doping, which are consistent with the intrinsic anisotropies observed by optical spectrum measurement and ARPES experiments.
Motivated by the recent contradiction of the superconducting pairing symmetry in the angle-resolved photoemission spectra (ARPES) and the nuclear magnetic resonance (NMR) data in the FeAs superconductors, we present the theoretical results on the pha
se diagram, the temperature dependent Fermi surfaces in normal state, the ARPES character of quasiparticles and the spin-lattice relaxation 1/T$_{1}$ of the two-orbital t-t$^{}$-J-J$^{}$ models. Our results show that most of the properties observed in iron-based superconductors could be comprehensively understood in the present scenario qualitatively, indicating that the pairing symmetry of the ironpnictides is anisotropic nodeless s-wave, mainly originating from the band structures and the Fermi surface topology.
We present the zero-temperature superconducting (SC) ground states of the two-orbital asymmetric $t-J$ model on a square lattice by means of the auxiliary-boson approach. Besides the two-gap SC phase, we find an orbital selective SC (OSSC) phase, whi
ch is simultaneously SC in one orbit and normal in another orbit. The novel OSSC phase is stable only for sufficient asymmetric degree in orbital space and doping concentration. The pairing symmetry of the SC phase is s-wave-like in most doping regime, against the d-wave symmetry of the single-orbital $t-J$ model in a square lattice. The implication of the present scenario on multi-orbital heavy fermion and iron-based superconductors is also discussed.
We have investigated the half-filling two-orbital Hubbard model on a triangular lattice by means of the dynamical mean-field theory (DMFT). The densities of states and optical conductivity clearly show the occurence of metal-insulating transition (MI
T) at U$_{c}$, U$_{c}$=18.2, 16.8, 6.12 and 5.85 for J=0, 0.01U, U/4 and U/3, respectively. The distinct continuities of double occupation of electrons, local square moments and local susceptibility of the charge, the spin and the orbital at J > 0 suggest that the MIT is the first-order; however at J=0, the MIT is the second-order in the half-filling two-orbital Hubbard model on triangular lattices. We attribute the first-order nature of the MIT to the low symmetry of the systems with finite Hunds coupling J.
We develop the cluster self-consistent field method incorporating both electronic and lattice degrees of freedom to study the origin of ferromagnetism in Cs$_{2}$AgF$_{4}$. After self-consistently determining the harmonic and anharmonic Jahn-Teller d
istortions, we show that the anharmonic distortion stabilizes the staggered x$^{2}$-z$^{2}$/y$^{2}$-z$^{2}$ orbital and ferromagnetic ground state, rather than the antiferromagnetic one. The amplitudes of lattice distortions, Q$_{2}$ and Q$_{3}$, the magnetic coupling strengthes, J$_{x,y}$, and the magnetic moment, are in good agreement with the experimental observation.
Phase transition and critical properties of Ising-like spin-orbital interacting systems in 2-dimensional triangular lattice are investigated. We first show that the ground state of the system is a composite spin-orbital ferro-ordered phase. Though La
ndau effective field theory predicts the second-order phase transition of the composite spin-orbital order, however, the critical exponents obtained by the renormalization group approach demonstrate that the spin-orbital order-disorder transition is far from the second-order, rather, it is more close to the first-order, implying that the widely observed first-order transition in many transition-metal oxides may be intrinsic. The unusual critical behavior near the transition point is attributed to the fractionalization of the composite order parameter.
