EFFECTS OF ELECTRON-ELECTRON INTERACTION AND ELECTRON-PHONON COUPLING ON THE SPIN-DENSITY-WAVE OF QUASI-ONE-DIMENSIONAL ORGANIC POLYMER FERROMAGNETS

Based on a theoretical model proposed for quasi-one-dimensional organic polymer ferro-magnet poly-BIPO, the effects of electron-electron interaction and electron-phonon coupling on the spin-density-wave (SDW) state of poly-BIPO system are studied. It is found that the SDW state is the stable ground state of the system, in which the system shows ferromagnetic order. And the larger electron-electron interaction and the smaller electron-phonon coupling will make the SDW state more stable than the nonmagnetic state.     

过渡金属化合物OsB2与OsO2低压缩性的第一性原理计算研究

利用基于密度泛函理论平面波赝势法的第一性原理计算, 研究了过渡金属化合物OsB₂和OsO₂的金红石相、黄铁矿相与萤石相三种结构在高压下的状态方程和结构特性以及OsO₂可能的高压相变.理论计算结果支持OsB₂与OsO₂的萤石相是潜在超低可压缩性的硬性材料.同时，也分析了它们的电子结构，力求理解大体变模量和高硬度的微观机制.结果表明，可以利用过渡金属高的价电子浓度，掺入硼、氧、碳、氮等轻的元素形成强的 关键词： 过渡金属化合物 密度泛函理论 低压缩性 高压     

Enhanced Orbital Degeneracy in Momentum Space for LaOFeAs

The Fermi surfaces （FS） of LaOFeAs （in kz = 0 plane） consist of two hole-type circles around F point, which do not touch each other, and two electron-type co-centred ellipses around the M point, which are degenerate along the M - X line. By first-principles calculations, here we show that additional degeneracy exists for the two electron-type FS, and the crucial role ofF-doping and pressure is to enhance this orbital degeneracy. It is therefore suggested that the inter-orbital fluctuation is important to understand the unconventional superconductivity in these materials.     

Electronic structure,Dirac points and Fermi arc surface states in three-dimensional Dirac semimetal Na_3Bi from angle-resolved photoemission spectroscopy

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 A_3Bi(A = Na, K, Rb). Here we report comprehensive high-resolution angle-resolved photoemission(ARPES) measurements on the two cleaved surfaces,(001) and(100), of Na_3Bi. 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 k_x–k_y plane and by varying the photon energy to get access to different out-of-plane k_zs. 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 Na_3Bi 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.     

Fast impurity solver for dynamical mean field theory based on second order perturbation around the atomic limit

This paper proposes an impurity solver for the dynamical mean field theory (DMFT) study of the Mott insulators, which is based on the second order perturbation of the hybridization function. After careful benchmarking with quantum Monte Carlo results on the anti-ferromagnetic phase of the Hubbard model, it concludes that this impurity solver can capture the main physical features in the strong coupling regime and can be a very useful tool for the LDA (local density approximation) +,DMFT studies of the Mott insulators with long range order.     

压力诱导酌拓扑绝缘体化合物Bi2Te3常压相的超导性

通过高压电阻测量,发现了拓扑绝缘体化合物BizTe3压力诱导的超导性,在3-6GPa的压力范围内,超导临界温度L约为3K．高压下原位同步辐射的结果证明这个超导相来源于常压相结构．通过霍尔效应的测量,发现超导的Bi2Te3样品的载流子为P型．对高压同步辐射结果Reitveld精修得到的晶格参数和原子位置,并以此进行第一性...     

从反常霍尔效应到量子反常霍尔效应

 美国物理学家霍尔 (Edwin H.Hall) 在1879 年发现,当电流垂直于外磁场通过导体时,在导体的垂直于磁场和电流方向的两个边界之间会出现电势差(图1)。这个现象被称作霍尔效应。在当时要理解这一重要的现象还非常困难,因为电子的概念在18年后才被提出来。     

Band gap anomaly and topological properties in lead chalcogenides

Band gap anomaly is a well-known issue in lead chalcogenides Pb X(X = S, Se, Te, Po). Combining ab initio calculations and tight-binding(TB) method, we have studied the band evolution in Pb X, and found that the band gap anomaly in Pb Te 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 Pb Po is an indirect band gap(6.5 me V) semiconductor with band inversion at L point, which clearly indicates that Pb Po is a topological crystalline insulator(TCI). The calculated mirror Chern number and surface states double confirm this conclusion.     

磁性拓扑绝缘体中的量子化反常霍尔效应——无需外磁场的量子化霍尔效应

文章从平常霍尔效应出发,介绍了反常霍尔效应及其内秉物理机制,并在此基础上介绍了其量子化版本——量子化反常霍尔效应.然后从拓扑有序态的角度,重点讨论了量子化反常霍尔效应与量子霍尔效应、量子自旋霍尔效应、拓扑绝缘体等之间的区别与内在联系.最后介绍了通过在拓扑绝缘体(Bi2Se3,Bi2Te3和Sb2Te3)薄膜中掺杂过渡金属元素(Cr或Fe)实现量子化反常霍尔效应的方法.