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1.
Using the natural orbitals renormalization group(NORG)method,we investigate the screening of the local spin of an Anderson impurity interacting with the helical edge states in a quantum spin Hall insulator.It is found that there is a local spin formed at the impurity site and the local spin is completel.y screened by electrons in the quantum spin Hall insulator.Meanwhile,the local spin is screened dominantly by a single active natural orbital.We then show that the Kondo screening mechanism becomes transparent and simple in the framework of the natural orbitals formalism.We project the active natural orbital respectively into real space and momentum space to characterize its structure.We conilrm the spin-momentum locking property of the edge states based on the occupancy of a Bloch state on the edge to which the impurity couples.Furthermore,we study the dynamical property of the active natural orbital represented by the local density of states,from which we observe the Kondo resonance peak.  相似文献   
2.
Based on the first-principles density functional theory electronic structure calculation,we investigate the possible phonon-mediated superconductivity in arsenene,a two-dimensional buckled arsenic atomic sheet,under electron doping.We find that the strong superconducting pairing interaction results mainly from the pz-like electrons of arsenic atoms and the A1 phonon mode around the K point,and the superconducting transition temperature can be as high as 30.8 K in the arsenene with 0.2 doped electrons per unit cell and 12%-applied biaxial tensile strain.This transition temperature is about ten times higher than that in the bulk arsenic under high pressure.It is also the highest transition temperature that is predicted for electron-doped two-dimensional elemental superconductors,including graphene,silicene,phosphorene,and borophene.  相似文献   
3.
最近发现的插层三元铁硒超导体AyFexSe2(A=K,Rb,Cs和/或Tl)显示诸多新颖现象.为了澄清这些现象,作者分别计算了没有铁空位的基于完整四方FeSe层的AFe2Se2,含有四分之一铁空位的4×2或2×2超结构的AFe1.5Se2,以及含有五分之一铁空位的槡5×槡5超结构的A0.8Fe1.6Se2三种情况下的电子结构和相应的磁构型,发现AFe2Se2是双共线反铁磁的半金属,而AFe1.5Se2和A0.8Fe1.6Se2则是分别具有数十和数百毫电子伏特能隙的反铁磁半导体,并分别处于共线反铁磁长程序和区块化棋盘反铁磁长程序中.作者还分析和讨论了AyFexSe2的这些基本电子结构可能对超导性质的影响.  相似文献   
4.
卢仲毅  张晓光 《物理》2006,35(2):96-99
非铁磁金属层中的量子阱态在磁输运过程中的重要性已被广泛认识.铁磁金属层中自旋极化的量子阱态以前并没有详尽的理论研究;实验上也没有清晰地观测到自旋极化量子阱态的隧穿.文章介绍了最近由卢仲毅、张晓光和Pantelides预言的Fe/MgO/FeO/Fe/Cr和其他铁磁量子阱隧道结中的共振隧穿,并解释铁、钴、铬的△1能带的对称性在这种共振隧穿中的作用.  相似文献   
5.
王琰  韩秀峰  卢仲毅  张晓光 《物理》2007,36(3):195-198
磁性隧道结材料中自旋相关的量子阱态所导致的共振隧穿现象具有很重要的研究和应用价值,文章介绍了最近在Fe(001)/MgO/Fe/MgO/Fe双势垒磁性隧道结中存在的量子阱共振隧穿效应的理论研究工作,通过量子阱态的第一性原理的计算以及结合对中间Fe薄膜孤岛结构所导致Coulomb阻塞效应的分析,证实了最近Nozaki等人(Nozaki T et al.Phys.Rev.Lett.,2006,96:027208)实验中得到的振荡效应确实来源于中间Fe层多数自旋电子在Г点处形成的△1对称性的量子阱态.Coulomb阻塞效应的存在正是导致实验中低温下量子阱共振隧穿效应不够明显的主要原因.  相似文献   
6.
By using first-principles electronic structure calculations, we have studied the magnetic interactions in a proposed BaZn_2P_2-based diluted magnetic semiconductor(DMS). For a typical compound Ba(Zn_(0.944)Mn_(0.056))_2P_2 with only spin doping, due to the superexchange interaction between Mn atoms and the lack of itinerant carriers, the short-range antiferromagnetic coupling dominates. Partially substituting K atoms for Ba atoms, which introduces itinerant hole carriers into the p orbitals of P atoms so as to link distant Mn moments with the spin-polarized hole carriers via the p–d hybridization between P and Mn atoms, is very crucial for the appearance of ferromagnetism in the compound. Furthermore, applying hydrostatic pressure first enhances and then decreases the ferromagnetic coupling in(Ba0.75 K0.25)(Zn_(0.944)Mn_(0.056))_2P_2 at a turning point around 15 GPa, which results from the combined effects of the pressure-induced variations of electron delocalization and p–d hybridization. Compared with the BaZn_2 As_2-based DMS, the substitution of P for As can modulate the magnetic coupling effectively. Both the results for BaZn_2 P_2-based and BaZn_2As_2-based DMSs demonstrate that the robust antiferromagnetic(AFM) coupling between the nearest Mn–Mn pairs bridged by anions is harmful to improving the performance of these Ⅱ–Ⅱ–Ⅴ based DMS materials.  相似文献   
7.
A complete set of local integrals of motion(LIOM) is a key concept for describing many-body localization(MBL),which explains a variety of intriguing phenomena in MBL systems.For example,LIOM constrain the dynamics and result in ergodicity violation and breakdown of the eigenstate thermalization hypothesis.However,it is difficult to find a complete set of LIOM explicitly and accurately in practice,which impedes some quantitative structural characterizations of MBL systems.Here we propose an accurate numerical method for constructing LIOM,discover through the LIOM an interaction-induced characteristic length +,and prove a ‘quasi-productstate' structure of the eigenstates with that characteristic length + for MBL systems.More specifically,we find that there are two characteristic lengths in the LIOM.The first one is governed by disorder and is of Andersonlocalization nature.The second one is induced by interaction but shows a discontinuity at zero interaction,showing a nonperturbative nature.We prove that the entanglement and correlation in any eigenstate extend not longer than twice the second length and thus the eigenstates of the system are the quasi-product states with such a localization length.  相似文献   
8.
He-Yu Lin 《中国物理 B》2022,31(8):80203-080203
Restricted Boltzmann machine (RBM) has been proposed as a powerful variational ansatz to represent the ground state of a given quantum many-body system. On the other hand, as a shallow neural network, it is found that the RBM is still hardly able to capture the characteristics of systems with large sizes or complicated interactions. In order to find a way out of the dilemma, here, we propose to adopt the Green's function Monte Carlo (GFMC) method for which the RBM is used as a guiding wave function. To demonstrate the implementation and effectiveness of the proposal, we have applied the proposal to study the frustrated J1-J2 Heisenberg model on a square lattice, which is considered as a typical model with sign problem for quantum Monte Carlo simulations. The calculation results demonstrate that the GFMC method can significantly further reduce the relative error of the ground-state energy on the basis of the RBM variational results. This encourages to combine the GFMC method with other neural networks like convolutional neural networks for dealing with more models with sign problem in the future.  相似文献   
9.
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe2As2 (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As 4p orbitals. The correction from the spin-orbit interaction to the electronic band structure is given. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials can be described effectively by a t-J H -J 1-J 2-type model [2008, arXiv: 0806.3526v2].  相似文献   
10.
高淼  孔鑫  卢仲毅  向涛 《物理学报》2015,64(21):214701-214701
通过第一性原理密度泛函和超导Eliashberg理论计算, 我们研究了Li2C2Cmcm相的电子结构和电声耦合特性, 预言这种材料在常压和5GPa下是由电声耦合导致的转变温度分别为13.2 K 和9.8 K的超导体, 为实验上探索包含一维碳原子链的材料中是否可能存在超导电性、发现新的超导体提供了理论依据. 如果理论所预言的Li2C2超导电性得到实验的证实, 这将是锂碳化物中转变温度最高的超导体, 高于实验观测到的LiC2的1.9 K和理论预言的单层LiC6的8.1 K超导转变温度.  相似文献   
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