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 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.

Itinerant Topological Magnons in SU (2) Symmetric Topological Hubbard Models with Nearly Flat Electronic Bands

We show that a suitable combination of flat-band ferromagnetism,geometry and nontrivial electronic band topology can give rise to itinerant topological magnons.An SU(2) symmetric topological Hubbard model with nearly flat electronic bands,on a Kagome lattice,is considered as the prototype.This model exhibits ferromagnetic order when the lowest electronic band is half-filled.Using the numerical exact diagonalization method with a projection onto this nearly flat band,we can obtain the magnonic spectra.In the flat-band limit,the spectra exhibit distinct dispersions with Dirac points,similar to those of free electrons with isotropic hoppings,or a local spin magnet with pure ferromagnetic Heisenberg exchanges on the same geometry.Significantly,the non-flatness of the electronic band may induce a topological gap at the Dirac points,leading to a magnonic band with a nonzero Chern number.More intriguingly,this magnonic Chern number changes its sign when the topological index of the electronic band is reversed,suggesting that the nontrivial topology of the magnonic band is related to its underlying electronic band.Our work suggests interesting directions for the further exploration of,and searches for,itinerant topological magnons.

泛函积分方法与三带Hubbard模型中反铁磁激发谱的计算

根据泛函积分方法推导三带Hubbard模型中的自由Green函数.由矩阵形式的Dyson-Grokov方程得到正常与反常Green函数;这些Green函数可以描述反铁磁态和超导态的物理性质.在长波近似下计算反铁磁序矢量共存于铜氧格点时的激发谱,还讨论反铁磁序矢量对能谱的影响.

Influence of dopant concentration on electrical quantum transport behaviors in junctionless nanowire transistors

We discuss the random dopant effects in long channel junctionless transistor associated with quantum confinement effects. The electrical measurement reveals the threshold voltage variability induced by the random dopant fluctuation. Quantum transport features in Hubbard systems are observed in heavily phosphorus-doped channel. We investigate the single electron transfer via donor-induced quantum dots in junctionless nanowire transistors with heavily phosphorus- doped channel, due to the formation of impurity Hubbard bands. While in the lightly doped devices, one-dimensional quantum transport is only observed at low temperature. In this sense, phonon-assisted resonant-tunneling is suppressed due to misaligned levels formed in a few isolated quantum dots at cryogenic temperature. We observe the Anderson-Mott transition from isolate electron state to impurity bands as the doping concentration is increased.

二维材料平带的实现及其新奇量子物态

在二维材料平带中电子的有效质量急剧增大,电子的库仑排斥能将远远大于电子的动能,电子-电子相互作用效应显著,对应地将会产生一系列新奇的强关联量子物态,如量子霍尔铁磁态、分数量子霍尔效应、量子反常霍尔效应、超导态、Wigner晶体等.因此人们对于二维材料中的平带产生了极大的兴趣.近几年,与平带相关的强关联物性研究成为了凝聚态物理领域的前沿课题.实验上发展了多种方法,例如通过外加强磁场、构筑应变结构、引入转角等方式在二维材料中引入平带.本文通过对二维体系中平带的实现方法及其带来的新奇物理现象进行回顾,希望为相关领域的研究人员提供参考和借鉴.

多轨道Hubbard模型的隶玻色子数值算法研究

通过综合模式搜索法、广义Lagrange乘子法、以及转轴法等多种数值方法,建立了一套针对多轨道Hubbard模型隶玻色子解法的数值优化方法.该数值方法能够在考虑晶场劈裂、轨道间跳跃以及真实能带结构基础上,利用隶玻色子方法计算实际关联电子材料的性质.首先利用该方法计算了两轨道体系的.Mott金属一绝缘体转变性质,得到了与目前已有工作一致的结果;然后利用该方法讨论了Coulomb关联对三轨道体系Na_xCoO_2的影响.结果表明:在中间关联情况下由eg轨道形成的六个小Fermi面消失,原因是由于电子关联导致该轨道上的空穴数随U减少.这些结果也证实了算法的正确性和有效性.

Sr_2FeNbO_6晶格常数及电子结构的第一性原理研究:交换关联泛函及计算参数的选择

以第一性原理计算软件Material Studio的CASTEP模块,对Sr_2Fe Nb O_6(SFN)的结构、性能进行优化模拟,并与实验真实值对比,研究适合于SFN材料体系的交换关联泛函及相关参数的合理设置。具体为:采用不同的交换关联泛函对晶胞进行几何结构优化,研究不同泛函对晶胞参数计算结果的影响;分别计算电子结构及禁带宽度,并与采用紫外-可见漫反射分析得到的禁带宽度值比较;对体系进行计算收敛测试,判断合适的K点取样、截断能;研究采用Hubbard模型对Fe和Nb赋不同U值对SFN禁带宽度及晶格参数计算结果的影响。结果表明:使用GGA-PBESOL泛函,当K点取样密度为(2×2×2),截断能为400 e V时,已经可以满足基本的计算精度要求;使用GGA+U方法,当UFe=7 e V、UNb=9 e V时,计算出的禁带宽度和晶格常数与实验值符合较好。