第一原理计算在铁(镍)基超导体中的应用

铁(镍)基超导体的发现引起了凝聚态物理界的广泛兴趣和关注.第一原理计算以其快速、准确等优点在铁(镍)基超导研究过程中做出了巨大贡献.文章主要介绍了第一原理计算在该研究领域所取得的成果,其中包括电子结构计算,磁性基态的寻找和解释,声子谱和电声子耦合,以及关联效应在该类材料中的作用等.文章还简略介绍了目前的研究现状以及存在的问题,分析了未来的研究方向和可能的解决办法.     

Doping-driven orbital-selective Mott transition in multi-band Hubbard models with crystal field splitting

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 degenerate. 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 Δ. 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.     

对于麦克斯韦方程组，洛伦兹变换的低速极限是伽利略变换吗？

<正>运动介质的电动力学,这个启发爱因斯坦那一代科学家发展出狭义相对论的著名问题,最近再一次成为中国科技界的热点话题。在热烈的讨论过程中,有一个问题反复出现,就是对于描写电磁场运动规律的麦克斯韦方程组,有非相对论极限吗？当运动介质的速度远低于光速的时候,     

Spin waves in the block checkerboard antiferromagnetic phase

Motivated by the discovery of a new family of 122 iron-based superconductors, we present the theoretical results on the ground state phase diagram, spin wave, and dynamic structure factor obtained from the extended J₁-J₂ Heisenberg model. In the reasonable physical parameter region of K₂Fe₄Se₅, we find that the block checkerboard antiferromagnetic order phase is stable. There are two acoustic spin wave branches and six optical spin wave branches in the block checkerboard antiferromagnetic phase, which have analytic expressions at the high-symmetry points. To further compare the experimental data on neutron scattering, we investigate the saddlepoint structure of the magnetic excitation spectrum and the inelastic neutron scattering pattern based on linear spin wave theory.     

拓扑半金属研究最新进展

凝聚态物理一个重要的研究内容就是,发现新物态,标识新物态,观测、理解并调控它所具有的物理性质以及不同物态之间的相互转变。日常生活中常见的固态、液态和气态就是三种不同的物态。而无处不在的导电金属和不导电的绝缘体又是另外一种物态分类方式。固体能带理论告诉我们,这是通过对固体中电子的排布方式进行分类的。电子在周期性的固体中呈现能带结构,泡利不相容原理使得每个能带只能填充两个自旋反向的电子。再根据能量最低原理,电子按能量高低次序填充能带,如果恰好填满某个能带,与最低未占据能带之间存在有限大小的能量间隙,那就是绝缘体; 如果有能带未填满,部分占据,那就是金属。     

Implementation of LDA+DMFT with the pseudo-potential-plane-wave method

We propose an efficient implementation of combining dynamical mean field theory(DMFT) with electronic structural calculation based on the local density approximation(LDA).The pseudo-potential-plane-wave method is used in the LDA part,which enables it to be applied to large systems.The full loop self consistency of the charge density has been reached in our implementation,which allows us to compute the total energy related properties.The procedure of LDA+DMFT is introduced in detail with a complete flow chart.We have also applied our code to study the electronic structure of several typical strong correlated materials,including cerium,americium and NiO.Our results fit quite well with both the experimental data and previous studies.     

我的科学人生

我从小生活在浙江杭州,高中毕业的时候父母觉得孩子在身边比较保险,好说歹说把我留在了杭州上大学,最后选择了浙江大学材料系。相比高中阶段,四年的大学生活让我失望,特别是在人文教育方面。或许是社会大环境使然,当时的大学校园里正兴起一阵某种程度上的读书无用论,比起学习成绩,感觉校方更加注重政治表现和社会实践,因此每天晚上去教室自习的学生并不多。80年代的大学校园里兴起过“文学热”、“哲学热”,我们90年代大学生经历的则是“经商热”和“出国热”,其结果是,对比喊出“振兴中华”口号的上一代大学生,我们这一代更加注重在国家体制允许的范围内,追求个体价值和经济自由。     

Antiferromagnetism of Repulsively Interacting Fermions in a Harmonic Trap

We propose a real-space Gutzwiller variational approach and apply it to a system of repulsively interacting ultracold fermions with spin-1/2 trapped in an optical lattice with a harmonic confinement. Using the realspace Gutzwiller variational approach, we find that in a system with balanced spin-mixtures on a square lattice, antiferromagnetism either appears in a checkerboard pattern or forms a ring, and the antiferromagnetie order is stable in the regions where the particle density is close to one, which is consistent with the recent results obtained by the real-space dynamical mean-field theory approach. We also investigate the imbalanced case and find that the antiferromagnetic order is suppressed there.     

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.