Carbon is extremely versatile in its ability to form a rich variety of allotropes with a wide range of fascinating properties.At ambient conditions graphite is the thermodynamically most stable carbon allotrope,and many structural transformations and modifications of carbon structures in various sp^2 and sp^3 bonding networks can be produced under various pressure and temperature conditions.For example,under
In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton＇s method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton＇s method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO3, LaCoO3, and La2O3Fe2Se2. Our results fit quite well with the previous studies.
Jian ZhangMing-Feng TianGuang-Xi JinYuan-Feng XuXi Dai
The three-dimensional（3D） Dirac semimetals have linearly dispersive 3D Dirac nodes where the conduction band and valence band are connected. They have isolated 3D Dirac nodes in the whole Brillouin zone and can be viewed as a 3D counterpart of graphene. Recent theoretical calculations and experimental results indicate that the 3D Dirac semimetal state can be realized in a simple stoichiometric compound A3Bi（A = Na, K, Rb）. Here we report comprehensive high-resolution angle-resolved photoemission（ARPES） measurements on the two cleaved surfaces,（001） and（100）, of Na3Bi. On the（001） surface, by comparison with theoretical calculations, we provide a proper assignment of the observed bands, and in particular, pinpoint the band that is responsible for the formation of the three-dimensional Dirac cones. We observe clear evidence of 3D Dirac cones in the three-dimensional momentum space by directly measuring on the kx–ky plane and by varying the photon energy to get access to different out-of-plane kzs. In addition, we reveal new features around the Brillouin zone corners that may be related with surface reconstruction. On the（100） surface, our ARPES measurements over a large momentum space raise an issue on the selection of the basic Brillouin zone in the（100） plane. We directly observe two isolated 3D Dirac nodes on the（100） surface. We observe the signature of the Fermi-arc surface states connecting the two 3D Dirac nodes that extend to a binding energy of ~150 me V before merging into the bulk band. Our observations constitute strong evidence on the existence of the Dirac semimetal state in Na3Bi that are consistent with previous theoretical and experimental work. In addition, our results provide new information to clarify on the nature of the band that forms the3 D Dirac cones, on the possible formation of surface reconstruction of the（001） surface, and on the issue of basic Brillouin zone selection for the（100） surface.
Large superconducting Fe Se crystals of（001） orientation have been prepared via a hydrothermal ion release/introduction route for the first time. The hydrothermally derived Fe Se crystals are up to 10 mm×5 mm×0.3 mm in dimension. The pure tetragonal FeSe phase has been confirmed by x-ray diffraction（XRD） and the composition determined by both inductively coupled plasma atomic emission spectroscopy（ICP-AES） and energy dispersive x-ray spectroscopy（EDX）. The superconducting transition of the Fe Se samples has been characterized by magnetic and transport measurements. The zero-temperature upper critical field H（c2） is calculated to be 13.2–16.7 T from a two-band model. The normal-state cooperative paramagnetism is found to be predominated by strong spin frustrations below the characteristic temperature T（sn）, where the Ising spin nematicity has been discerned in the FeSe superconductor crystals as reported elsewhere.
We have studied the doping-driven orbital-selective Mott transition in multi-band Hubbard models with equal band width in the presence of crystal field splitting. Crystal field splitting lifts one of the bands while leaving the others degener- ate. We use single-site dynamical mean-field theory combined with continuous time quantum Monte Carlo impurity solver to calculate a phase diagram as a function of total electron filling N and crystal field splitting A. We find a large region of orbital-selective Mott phase in the phase diagram when the doping is large enough. Further analysis indicates that the large region of orbital-selective Mott phase is driven and stabilized by doping. Such models may account for the orbital-selective Mott transition in some doped realistic strongly correlated materials.
Band gap anomaly is a well-known issue in lead chalcogenides PbX （X = S, Se, Te, Po）. Combining ab initio calculations and tight-binding （TB） method, we have studied the band evolution in PbX, and found that the band gap anomaly in PbTe is mainly related to the high on-site energy of Te 5s orbital and the large s-p hopping originated from the irregular extended distribution of Te 5s electrons. Furthermore, our calculations show that PbPo is an indirect band gap （6.5 meV） semiconductor with band inversion at L point, which clearly indicates that PbPo is a topological crystalline insulator （TCI）. The calculated mirror Chern number and surface states double confirm this conclusion.
The influences of electrical and optical excitations on the conductivity characteristic are investigated in bulk and edge devices of ITO/TiO2/ITO structure. Driven by the electrical and optical stimuli independently, the conductivity relaxation behaviors of the pristine resistive state （PRS） are observed and ascribed to the electron trapping and the oxygen transport processes. For a resistive switching （RS） device, the conductance change under optical illumination is about two orders of magnitude smaller than the conductance change corresponding to the variation of background current due to the emergence of a great number of oxygen vacancies in the RS device. With the illumination being off, the conductance slowly decays, which suggests that the oxygen diffusion process dominates the conductance relaxation. The difference in conductance relaxation between the bulk and edge devices indicates that the oxygen exchange plays a critical role in the relaxation process of conductivity. The synergistic effects of both electrical and optical excitations on the RS devices could be used for novel applications in integrated optoelectronic memory devices.
The ongoing discoveries and studies of novel topological quantum materials have become an emergent and important field of condensed matter physics. Recently, Hfres ignited renewed interest as a candidate of a novel topological material. The single-layer Hffes is predicted to be a tWOldimensional large band gap topological insulator and can be stacked into a bulk that may host a temperatureldriven topological phase transition. Historically, Hfres attracted considerable interest for its anomalous transport properties characterized by a peculiar resistivity peak accompanied by a sign reversal carrier type. The origin of the transport anomaly remains under a hot debate. Here we report the first high-resolution laserlbased anglelresolved photoemission measurements on the temperature-dependent electronic structure in Hffes. Our results indicated that a temperature-induced Lifshitz transition occurs in Hffes, which provides a natural understanding on the origin of the transport anomaly in Hffe~. In addition, our observa- tions suggest that Hffes is a weak topological insulator that is located at the phase boundary between weak and strong topological insulators at very low temperature.
