Roman D. Mukhachev, Semyon T. Baidak, Alexey V. Lukoyanov
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引用次数: 0
Abstract
The electronic structure of the GdNiSb compound under pressure has been investigated in the course of first-principles calculations accounting for spin-orbit coupling. At ambient conditions this compound is found to be a narrow gap semiconductor with an indirect band gap of 0.38 eV. Decreasing in the cell volume leads to a gradual redistribution of the density of states caused by band broadening and partial delocalization of the electronic states, in particular the 3d Ni states are strongly modified. The band gap is closed when the volume of the lattice decreases by 35% or more with a slight metallization at the Fermi energy with the appearance of the Fermi surfaces. For the smaller volumes, the metallic states with non-trivial topological features are calculated for GdNiSb.
在第一原理计算过程中，考虑到自旋轨道耦合，研究了钆镍锑化合物在压力下的电子结构。研究发现，在环境条件下，这种化合物是一种间接带隙为 0.38 eV 的窄间隙半导体。电池体积的减小会导致电子态的带宽扩大和部分失焦，从而导致态密度逐渐重新分布，尤其是 3d Ni 态发生了强烈变化。当晶格体积减少 35% 或更多时，带隙关闭，费米能处出现轻微的金属化，费米面也随之出现。对于较小体积的钆镍锑，我们计算出了具有非三维拓扑特征的金属态。
期刊介绍：
Ceramics International covers the science of advanced ceramic materials. The journal encourages contributions that demonstrate how an understanding of the basic chemical and physical phenomena may direct materials design and stimulate ideas for new or improved processing techniques, in order to obtain materials with desired structural features and properties.
Ceramics International covers oxide and non-oxide ceramics, functional glasses, glass ceramics, amorphous inorganic non-metallic materials (and their combinations with metal and organic materials), in the form of particulates, dense or porous bodies, thin/thick films and laminated, graded and composite structures. Process related topics such as ceramic-ceramic joints or joining ceramics with dissimilar materials, as well as surface finishing and conditioning are also covered. Besides traditional processing techniques, manufacturing routes of interest include innovative procedures benefiting from externally applied stresses, electromagnetic fields and energetic beams, as well as top-down and self-assembly nanotechnology approaches. In addition, the journal welcomes submissions on bio-inspired and bio-enabled materials designs, experimentally validated multi scale modelling and simulation for materials design, and the use of the most advanced chemical and physical characterization techniques of structure, properties and behaviour.
Technologically relevant low-dimensional systems are a particular focus of Ceramics International. These include 0, 1 and 2-D nanomaterials (also covering CNTs, graphene and related materials, and diamond-like carbons), their nanocomposites, as well as nano-hybrids and hierarchical multifunctional nanostructures that might integrate molecular, biological and electronic components.
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