完全自旋极化电子器件TiCl3/RhCl3/TiCl3的量子输运性质的第一性原理研究

doi:10.7523/j.issn.2095-6134.2020.04.004

中国科学院大学学报 ›› 2020, Vol. 37 ›› Issue (4): 458-464.DOI: 10.7523/j.issn.2095-6134.2020.04.004

完全自旋极化电子器件TiCl₃/RhCl₃/TiCl₃的量子输运性质的第一性原理研究

张珍¹, 黄强¹, 胜献雷², 郑庆荣¹

1. 中国科学院大学物理科学学院, 北京 100049;
2. 北京航空航天大学物理科学与核能工程学院, 北京 10008

收稿日期:2018-12-24 修回日期:2019-04-10 发布日期:2020-07-15
通讯作者: 胜献雷, 郑庆荣
基金资助:
国家自然科学基金（11574309，11504013）和国家重点研发计划（2018YFA0305800）资助

First-principle quantum transport simulations of a fully spin-polarized device TiCl₃/RhCl₃/TiCl₃

ZHANG Zhen¹, HUANG Qiang¹, SHENG Xianlei², ZHENG Qingrong¹

1. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China;
2. School of Physics, Beihang University, Beijing 100083, China

Received:2018-12-24 Revised:2019-04-10 Published:2020-07-15

摘要/Abstract

摘要： 基于非平衡格林函数结合密度泛函理论的第一性原理量子输运方法，预言一种完全自旋极化的电子器件。该器件是由半金属TiCl₃做电极，半导体RhCl₃做中心区搭建的磁性隧道结。分别计算小偏压范围（0~20 mV）和大偏压范围（0~0.6 V）下的自旋极化电流曲线。发现在小偏压范围内，器件的隧穿磁电阻（tunneling magnetoresistance，TMR）高达100%，并在这一偏压范围内维持稳定；在电极极化方向平行构型（parallel configuration，PC）下的自旋注入效率也高达100%，具有很强的稳定性。在大偏压范围内，随着偏压的增加TMR逐渐减小，PC构型下的自旋注入效率一直保持100%不变。最后，通过对器件投影态密度图的分析，解释上述物理现象。

关键词: 隧穿磁电阻, 自旋过滤, I-V曲线, 自旋注入效率(SIE)

Abstract: Based on the first-principle quantum transport simulation methods within the non-equilibrium Green function combined with density functional theory (NEGF+DFT), we predict that a magnetic tunnel junction (MTJ), consisting of a TiCl₃ semi-metal electrode and a RhCl₃ semiconducting scattering region, could be used as a spin-polarized transport device. We calculate the I-V curves in the ranges of small bias voltage (0-20 mV) and large bias voltage (0-0.6 V), respectively. In the range of small bias voltage, the current under parallel configuration (PC) is much larger than that under antiparallel configuration (APC). In addition, the tunneling magnetoresistance (TMR) always maintains a stable large value of 100%, and so does the spin injection efficiency (SIE) value under PC. In the range of large bias voltage, the TMR value decreases as the voltage increases, but the SIE value remains a stable value of 100%. The nonequilibrium transport properties are explained by analyzing the projected density of state.

Key words: tunneling magnetoresistance (TMR), spin filter, I-V curves, spin injection efficiency (SIE)

中图分类号:

TN304.7

张珍, 黄强, 胜献雷, 郑庆荣. 完全自旋极化电子器件TiCl₃/RhCl₃/TiCl₃的量子输运性质的第一性原理研究[J]. 中国科学院大学学报, 2020, 37(4): 458-464.

ZHANG Zhen, HUANG Qiang, SHENG Xianlei, ZHENG Qingrong. First-principle quantum transport simulations of a fully spin-polarized device TiCl₃/RhCl₃/TiCl₃[J]. , 2020, 37(4): 458-464.

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完全自旋极化电子器件TiCl₃/RhCl₃/TiCl₃的量子输运性质的第一性原理研究

First-principle quantum transport simulations of a fully spin-polarized device TiCl₃/RhCl₃/TiCl₃

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