氢吸附导致的SiC表面金属化

文章报道了最近对氢吸附导致β-SiC（001）-32表面金属化的研究结果.提出了β-SiC（001）-32表面金属化的一种新机制：通过形成氢桥键（Si-H-Si 复合结构）形成表面n型掺杂.该复合结构通过氢桥键增强了沟槽底部的弱结合的Si-Si二聚体,并向体系的导带提供电子.     

Experimental Realization of an Intrinsic Magnetic Topological Insulator

An intrinsic magnetic topological insulator(TI) is a stoichiometric magnetic compound possessing both inherent magnetic order and topological electronic states. Such a material can provide a shortcut to various novel topological quantum effects but remained elusive experimentally for a long time. Here we report the experimental realization of thin films of an intrinsic magnetic TI, MnBi_2Te_4, by alternate growth of a Bi_2Te_3 quintuple layer and a MnTe bilayer with molecular beam epitaxy. The material shows the archetypical Dirac surface states in angle-resolved photoemission spectroscopy and is demonstrated to be an antiferromagnetic topological insulator with ferromagnetic surfaces by magnetic and transport measurements as well as first-principles calculations. The unique magnetic and topological electronic structures and their interplays enable the material to embody rich quantum phases such as quantum anomalous Hall insulators and axion insulators at higher temperature and in a well-controlled way.     

纳米碳管电子结构和键合特性的第一原理研究

利用第一原理方法对一系列尺寸变化的单层纳米碳管电子结构进行了研究,得到了总态密度和态密度随碳管半径R的变化情况与实验结果完全一致,Fermi能级处态密度值随着管径R的增大而减小,说明纳米管的化学活性随着管径的增大而增强。碳管中C-C之间的键合为2s和2p价电子混合而成的弯曲的σ,π键,随着管径R的增大,化学键的弯曲度逐渐减小,C-C之间的键合作用和结合能逐渐增强,电荷密度和对应的势场也逐渐减弱。这些结果表明管径较小的纳米碳管在复合材料的合成中具有一定的优势。     

有散射区和Andreev反射面的单通道导体的导纳

采用分立势模型和有效散射矩阵方法, 通过引入正常导体-超导体复合介观系统的局部态密度以及发射率和入射率，计算了有散射区和Andreev反射面的单通道导体的导纳.     

掺氟碳纳米管电子性质的研究

利用第一原理方法讨论了掺氟碳纳米管的电子性质.与纯碳管相比,掺氟碳纳米管也能稳定存在,并具有更好的场发射性质.这是原子层次的材料设计.     

Electronic properties of SnTe-class topological crystalline insulator materials

The rise of topological insulators in recent years has broken new ground both in the conceptual cognition of condensed matter physics and the promising revolution of the electronic devices.It also stimulates the explorations of more topological states of matter.Topological crystalline insulator is a new topological phase,which combines the electronic topology and crystal symmetry together.In this article,we review the recent progress in the studies of SnTe-class topological crystalline insulator materials.Starting from the topological identifications in the aspects of the bulk topology,surface states calculations,and experimental observations,we present the electronic properties of topological crystalline insulators under various perturbations,including native defect,chemical doping,strain,and thickness-dependent confinement effects,and then discuss their unique quantum transport properties,such as valley-selective filtering and helicity-resolved functionalities for Dirac fermions.The rich properties and high tunability make SnTe-class materials promising candidates for novel quantum devices.     

Role of Ga-doping in ironben gallium alloy clusters

The structural and magnetic properties of Fe_n-mGa_m (n=3～6, m=0～2; n=13, m=0～3) alloy clusters have been studied using density functional theory. The substitutional doping is favourable for small clusters with up to six atoms at low Ga concentration and substitutional Ga atoms in 13-atom clusters prefer surface sites. The Ga-doping generally could reduce the energetic stability but enhance the electronic stability of Fe clusters, along with a decrease of the local magnetic moments of Fe atoms around Ga dopants. These findings provide a microscopic insight into Fe-Ga alloys which are well-known magnetostriction materials.     

硫族化合物半导体CdSe,CdTe和SnSe的电子结构

本文在局域密度近似下利用从第一原理出发的标量相对论(scalar-relativistic)自洽LMTO-ASA方法,计算了CdSe,CdTe和SnSe的能带结构。计算中在高对称间隙点引入“空球”,晶体势的非球对称分量也得到了适当的考虑。计算结果与其它非自洽计算结果及实验结果进行了比较和讨论。 关键词：     

生长中纳米碳管的电子结构

利用第一原理的离散变分方法计算了生长中纳米碳管团簇的电子结构,发现悬挂键的存在导致管口处的电子结构明显地不同于管体,对应的非键合价电子不仅直接改变管口处碳原子之间的键合模式,而且进一步增强管口处碳原子之间的结合,促使碳原子只向管芯移动,这与实验中观察到的封闭顶端的几何形态相一致;而且降低碳管的化学稳定性.与完整型纳米碳管截然不同的电子结构决定了生长中纳米碳管在合成纳米材料过程中具有不同的作用行为.     

Pb(Zr1-xTix)O3中组分调制诱导的不寻常的铁电相

Pb(Zr1-xTix)O3（PZT）是一种重要的钙钛矿结构铁电固溶体,在其准同型相界处发现单斜相引起研究的热潮.文章报道了作者最近对沿着［100］赝立方方向组分调制的PZT体系的铁电性质的研究结果.发现组分调制导致极化偏离调制方向,在准同型相界附近诱导出新型的铁电三斜相和C型单斜相,以及极高的机电特性.证明偶极相互作用是导致以上行为的主要微观机制.