Co_2VZ(Z=Ga,Al)薄膜半金属性及三维HgTe拓扑绝缘相研究
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摘要
在考虑电子电荷的基础上，同时利用电子的自旋属性发展起来的自旋电子学，近年来引起了物理和材料科学领域众多科学家的广泛关注。与传统半导体器件相比，自旋电子器件具有耗能低、速度快、体积小和非易失性等优点，具有不可估量的潜在应用价值。重要地，具有奇异特性的半金属磁体和拓扑绝缘体的出现，使自旋电子器件在信息技术产业中的实际应用成为可能。因此，进一步探索半金属和拓扑绝缘材料的物理特性并运用到自旋电子器件中去，是当前凝聚态物理和材料物理研究的一个热点。
本文利用基于密度泛涵理论的材料模拟软件WIEN2K和CASTEP，研究了半金属全霍伊斯勒合金Co_2VZ（Z=Ga，Al）表面和界面的结构电磁特性以及三维HgTe在晶格扭曲作用下产生的拓扑绝缘相。具体地，本文的研究内容和结果主要有以下几个方面：
（1）研究了全霍伊斯勒合金Co_2VGa（111）方向所有可能的四个表面的结构和电磁特性。结构优化和计算的表面能都显示，以Ga原子为端面的表面是四个表面结构中最稳定的一个。我们发现以Ga和V原子为端面的两个表面保持了Co_2VGa块材结构中的半金属特性，而以Co原子为端面的表面失去了半金属性。
（2）研究了全霍伊斯勒合金Co_2VGa（001）表面掺杂诱发的半金属特性。我们发现以Co和VGa原子为端面的两个表面失去了块材中的半金属性，但在以VGa原子为端面的（001）表面中，通过用V原子代替表面层的Ga原子构造的纯V原子为端面的（001）表面，由于表面层原子的重新杂化半金属性又恢复了。
（3）构造了全霍伊斯勒合金Co_2VGa和半导体PbS在（111）方向上的异质结并探究了界面效应对其电子结构的影响。结构优化和界面结合能的计算都显示V-S界面是最有应用价值的一个结构。我们预言V-S和V-Pb两种界面结构分别表现出半金属和近半金属特性，而另外两个界面Ga-S和Ga-Pb都出现了一些界面态。
（4）研究了全霍伊斯勒合金Co_2VAl块材和（111）表面的结构及电磁性质，证实了L21型的全霍伊斯勒合金Co_2VAl具有半金属铁磁基态。我们预言以V和Al原子为端面的两个表面结构保持了块材系统的半金属特性，而以Co原子为端面的两个表面失去了半金属特性。结构优化显示：由于较小的原子弛豫，具有半金属特性的两个表面具有较高的稳定性。
（5）探究了三维HgTe在晶格扭曲作用下产生的拓扑绝缘相。结果表明：无论原胞体积变化与否，由于晶格扭曲HgTe都会产生一个拓扑绝缘相，这和最近的理论研究和实验结果十分一致。重要的是，在适当的晶格扭曲作用下，产生的拓扑绝缘带隙超过了0.3eV。
Spintronics, developed by using the spin nature of electrons based on considering theelectron charge, has attracted immense attentions of many scientists in recent years fromthe fields of physics and materials science. Compared to the traditional semiconductordevices, the spintronics devices have the advantages of lower energy consumption, quickworking speed, smaller size and nonvolatility, and the potential application isimmeasurable. Importantly, the coming of the half-metallic magnets and topologicalinsulators with the peculiar properties separately, makes possible for the practicalapplication of the spintronics devices in the information technology industry. Therefore, itis currently a research hotspot in condensed matter physics and materials physics tofurther explore the physical characteristics of the half-metals and topological insulatorsand make them applied to the spintronics devices.
In this thesis, using the materials design codes of WIEN2K and CASTEP based ondensity functional theory, we performed the studies of the structural, electronic andmagnetic properties of surface and interface for half-metallic full-Heusler alloysCo_2VZ(Z=Ga, Al), and the lattice distortion-induced topological insulating phase inthree-dimensional HgTe. Concretely, the main research contents and results are as follows:
(1) We have investigated the structural, electronic and magnetic properties of fourpossible surfaces of the full-Heusler alloy Co_2VGa in (111) direction. Both the structuralrelaxation and the calculated surface energy show that the Ga-terminated surface is themost stable among the four possible surfaces. It is found that the two surfaces terminatedby atoms Ga and V preserve the half-metallic properties of the bulk system while the othertwo surfaces terminated by atom Co lose the half-metallicity.
(2) We have studied the doping-induced half-metallicity at the (001) surface of full-Heusler alloy Co_2VGa. We find that both Co-and VGa-terminated surfaces have lostthe bulk half-metallicity while the pure V atom-terminated surface with V-doping atVGa-terminated (001) surfaces, has recovered the half-metallic character due to therehybridization between the surface V atoms.
(3) We have constructed the (111) heterostructures of full-Heusler alloy Co_2VGa withsemiconductor PbS and explored the interface effect on the electronic structure. Both thestructural relaxation and the calculated interfacial adhesion energy indicate that V-Sinterface is the most favorable structure. We predict that the two interfaces of V-S andV-Pb exhibit half-metallicity and nearly half-metallicity respectively while someinterfacial states exist in the other two interfaces of Ga-S and Ga-Pb.
(4) We have studied the structural, electronic and magnetic properties of the bulkCo_2VAl and its (111) surfaces and confirmed that full-Heusler alloy Co_2VAl with L21structure exhibits half-metallic ferromagnetism with a ground state. It is predicted that V-and Al-terminated surfaces retain the bulk half-metallicity, but the half-metallicity is lostat the two surfaces terminated by atom Co. The structural relaxation shows that the twosurfaces with the half-metallicity are more stable due to the smaller relaxation.
(5) We have explored the topological insulating phase induced by the latticedistortion in three-dimensional HgTe. Our results show that a topological insulating phaseis obtained by the lattice distortion in bulk HgTe with the assumption of therelaxed-volume and the constant-volume, which accords well with the recent theoreticaland experimental results. Importantly, the topological insulating band gap exceeds0.3eVunder proper lattice distortion.
本文利用基于密度泛涵理论的材料模拟软件WIEN2K和CASTEP，研究了半金属全霍伊斯勒合金Co_2VZ（Z=Ga，Al）表面和界面的结构电磁特性以及三维HgTe在晶格扭曲作用下产生的拓扑绝缘相。具体地，本文的研究内容和结果主要有以下几个方面：
（1）研究了全霍伊斯勒合金Co_2VGa（111）方向所有可能的四个表面的结构和电磁特性。结构优化和计算的表面能都显示，以Ga原子为端面的表面是四个表面结构中最稳定的一个。我们发现以Ga和V原子为端面的两个表面保持了Co_2VGa块材结构中的半金属特性，而以Co原子为端面的表面失去了半金属性。
（2）研究了全霍伊斯勒合金Co_2VGa（001）表面掺杂诱发的半金属特性。我们发现以Co和VGa原子为端面的两个表面失去了块材中的半金属性，但在以VGa原子为端面的（001）表面中，通过用V原子代替表面层的Ga原子构造的纯V原子为端面的（001）表面，由于表面层原子的重新杂化半金属性又恢复了。
（3）构造了全霍伊斯勒合金Co_2VGa和半导体PbS在（111）方向上的异质结并探究了界面效应对其电子结构的影响。结构优化和界面结合能的计算都显示V-S界面是最有应用价值的一个结构。我们预言V-S和V-Pb两种界面结构分别表现出半金属和近半金属特性，而另外两个界面Ga-S和Ga-Pb都出现了一些界面态。
（4）研究了全霍伊斯勒合金Co_2VAl块材和（111）表面的结构及电磁性质，证实了L21型的全霍伊斯勒合金Co_2VAl具有半金属铁磁基态。我们预言以V和Al原子为端面的两个表面结构保持了块材系统的半金属特性，而以Co原子为端面的两个表面失去了半金属特性。结构优化显示：由于较小的原子弛豫，具有半金属特性的两个表面具有较高的稳定性。
（5）探究了三维HgTe在晶格扭曲作用下产生的拓扑绝缘相。结果表明：无论原胞体积变化与否，由于晶格扭曲HgTe都会产生一个拓扑绝缘相，这和最近的理论研究和实验结果十分一致。重要的是，在适当的晶格扭曲作用下，产生的拓扑绝缘带隙超过了0.3eV。
Spintronics, developed by using the spin nature of electrons based on considering theelectron charge, has attracted immense attentions of many scientists in recent years fromthe fields of physics and materials science. Compared to the traditional semiconductordevices, the spintronics devices have the advantages of lower energy consumption, quickworking speed, smaller size and nonvolatility, and the potential application isimmeasurable. Importantly, the coming of the half-metallic magnets and topologicalinsulators with the peculiar properties separately, makes possible for the practicalapplication of the spintronics devices in the information technology industry. Therefore, itis currently a research hotspot in condensed matter physics and materials physics tofurther explore the physical characteristics of the half-metals and topological insulatorsand make them applied to the spintronics devices.
In this thesis, using the materials design codes of WIEN2K and CASTEP based ondensity functional theory, we performed the studies of the structural, electronic andmagnetic properties of surface and interface for half-metallic full-Heusler alloysCo_2VZ(Z=Ga, Al), and the lattice distortion-induced topological insulating phase inthree-dimensional HgTe. Concretely, the main research contents and results are as follows:
(1) We have investigated the structural, electronic and magnetic properties of fourpossible surfaces of the full-Heusler alloy Co_2VGa in (111) direction. Both the structuralrelaxation and the calculated surface energy show that the Ga-terminated surface is themost stable among the four possible surfaces. It is found that the two surfaces terminatedby atoms Ga and V preserve the half-metallic properties of the bulk system while the othertwo surfaces terminated by atom Co lose the half-metallicity.
(2) We have studied the doping-induced half-metallicity at the (001) surface of full-Heusler alloy Co_2VGa. We find that both Co-and VGa-terminated surfaces have lostthe bulk half-metallicity while the pure V atom-terminated surface with V-doping atVGa-terminated (001) surfaces, has recovered the half-metallic character due to therehybridization between the surface V atoms.
(3) We have constructed the (111) heterostructures of full-Heusler alloy Co_2VGa withsemiconductor PbS and explored the interface effect on the electronic structure. Both thestructural relaxation and the calculated interfacial adhesion energy indicate that V-Sinterface is the most favorable structure. We predict that the two interfaces of V-S andV-Pb exhibit half-metallicity and nearly half-metallicity respectively while someinterfacial states exist in the other two interfaces of Ga-S and Ga-Pb.
(4) We have studied the structural, electronic and magnetic properties of the bulkCo_2VAl and its (111) surfaces and confirmed that full-Heusler alloy Co_2VAl with L21structure exhibits half-metallic ferromagnetism with a ground state. It is predicted that V-and Al-terminated surfaces retain the bulk half-metallicity, but the half-metallicity is lostat the two surfaces terminated by atom Co. The structural relaxation shows that the twosurfaces with the half-metallicity are more stable due to the smaller relaxation.
(5) We have explored the topological insulating phase induced by the latticedistortion in three-dimensional HgTe. Our results show that a topological insulating phaseis obtained by the lattice distortion in bulk HgTe with the assumption of therelaxed-volume and the constant-volume, which accords well with the recent theoreticaland experimental results. Importantly, the topological insulating band gap exceeds0.3eVunder proper lattice distortion.
引文
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