本文主要研究内容
作者李瑞鑫（2019）在《应变对二维过渡金属氮化物结构和磁性的调控》一文中研究指出：近两年,实验相继制备出了具有强磁各向异性的内禀铁磁性单层CrI3,VSe2和Fe3GeTe2以及内禀铁磁性二维材料Cr2Ge2Te6等。理论上,单层1H-MoN2被报道是内禀铁磁性金属,有近420 K的居里温度,并在实验上能被剥离出单层结构。更为重要的是,研究发现在拉伸应变作用下,单层1H-MoN2中上下N层的原子由非成键态变为成键态,导致在拉伸应变作用下单层1H-MoN2发生了结构相变。对应于结构相变,单层1H-MoN2的磁矩由N原子提供变为Mo提供,并且发生了从铁磁态到反铁磁态的磁性相变。本文选取了单层1H-NdN2和1H-TcN2作为研究对象,系统研究了单层在1H-NdN2和1H-TcN2应变下的结构,电学和磁学性质。得到了如下结论:1.单层1H-TcN2是内禀的铁磁性金属,磁矩主要来源N原子p轨道的贡献。其中上下N原子层的N原子没有成N-N键。在拉伸应变下,当晶格常数a从3.16?变为3.17?时,单层1H-TcN2发生结构相变,上下N原子层的N原子由不成N-N键变为成N-N键。对应地,两个N原子层间的垂直距离突然减小了25%。同时,单层1H-TcN2由内禀的铁磁性金属变为非磁性金属。2.单层1H-NbN2是内禀的铁磁性金属,磁矩主要来源Nb原子d轨道的贡献。其中上下N原子层的N原子成N-N键。在压缩应变下,当晶格常数a从3.19?变为3.18?时,单层1H-NbN2发生结构相变,上下N原子层的N原子由成N-N键变为不成N-N键。对应地,两个N原子层间的垂直距离突然增加。同时,单层1H-NbN2的磁矩由Nb原子d轨道的贡献变为由N原子p轨道的贡献。单层1H-NbN2一直是内禀的铁磁性金属。
Abstract
jin liang nian ,shi yan xiang ji zhi bei chu le ju you jiang ci ge xiang yi xing de nei bing tie ci xing chan ceng CrI3,VSe2he Fe3GeTe2yi ji nei bing tie ci xing er wei cai liao Cr2Ge2Te6deng 。li lun shang ,chan ceng 1H-MoN2bei bao dao shi nei bing tie ci xing jin shu ,you jin 420 Kde ju li wen du ,bing zai shi yan shang neng bei bao li chu chan ceng jie gou 。geng wei chong yao de shi ,yan jiu fa xian zai la shen ying bian zuo yong xia ,chan ceng 1H-MoN2zhong shang xia Nceng de yuan zi you fei cheng jian tai bian wei cheng jian tai ,dao zhi zai la shen ying bian zuo yong xia chan ceng 1H-MoN2fa sheng le jie gou xiang bian 。dui ying yu jie gou xiang bian ,chan ceng 1H-MoN2de ci ju you Nyuan zi di gong bian wei Modi gong ,bing ju fa sheng le cong tie ci tai dao fan tie ci tai de ci xing xiang bian 。ben wen shua qu le chan ceng 1H-NdN2he 1H-TcN2zuo wei yan jiu dui xiang ,ji tong yan jiu le chan ceng zai 1H-NdN2he 1H-TcN2ying bian xia de jie gou ,dian xue he ci xue xing zhi 。de dao le ru xia jie lun :1.chan ceng 1H-TcN2shi nei bing de tie ci xing jin shu ,ci ju zhu yao lai yuan Nyuan zi pgui dao de gong suo 。ji zhong shang xia Nyuan zi ceng de Nyuan zi mei you cheng N-Njian 。zai la shen ying bian xia ,dang jing ge chang shu acong 3.16?bian wei 3.17?shi ,chan ceng 1H-TcN2fa sheng jie gou xiang bian ,shang xia Nyuan zi ceng de Nyuan zi you bu cheng N-Njian bian wei cheng N-Njian 。dui ying de ,liang ge Nyuan zi ceng jian de chui zhi ju li tu ran jian xiao le 25%。tong shi ,chan ceng 1H-TcN2you nei bing de tie ci xing jin shu bian wei fei ci xing jin shu 。2.chan ceng 1H-NbN2shi nei bing de tie ci xing jin shu ,ci ju zhu yao lai yuan Nbyuan zi dgui dao de gong suo 。ji zhong shang xia Nyuan zi ceng de Nyuan zi cheng N-Njian 。zai ya su ying bian xia ,dang jing ge chang shu acong 3.19?bian wei 3.18?shi ,chan ceng 1H-NbN2fa sheng jie gou xiang bian ,shang xia Nyuan zi ceng de Nyuan zi you cheng N-Njian bian wei bu cheng N-Njian 。dui ying de ,liang ge Nyuan zi ceng jian de chui zhi ju li tu ran zeng jia 。tong shi ,chan ceng 1H-NbN2de ci ju you Nbyuan zi dgui dao de gong suo bian wei you Nyuan zi pgui dao de gong suo 。chan ceng 1H-NbN2yi zhi shi nei bing de tie ci xing jin shu 。
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论文详细介绍
论文作者分别是来自吉林大学的李瑞鑫，发表于刊物吉林大学2019-06-25论文，是一篇关于二维材料论文,铁磁性论文,第一性原理计算论文,应变论文,吉林大学2019-06-25论文的文章。本文可供学术参考使用，各位学者可以免费参考阅读下载，文章观点不代表本站观点，资料来自吉林大学2019-06-25论文网站，若本站收录的文献无意侵犯了您的著作版权，请联系我们删除。
标签：二维材料论文; 铁磁性论文; 第一性原理计算论文; 应变论文; 吉林大学2019-06-25论文;