{"title":"MgO(001)表面物理吸附Co和Fe原子的原子行为和磁性第一性原理研究","authors":"C. Kim, Y. Chung","doi":"10.1109/INTMAG.2006.376382","DOIUrl":null,"url":null,"abstract":"In this study, diffusion behaviors of Fe and Co adatoms on MgO (001) surface were investigated using the ab initio method. The energy barriers for diffusion behavior and magnetic properties, including the spin polarizations (SPs) and magnetic moments, were calculated for Fe/MgO (001) and Co/MgO (001) systems. According to the potential energy surface (PES) calculation for the Fe/MgO (001) system, the most stable adsorption site was the hollow site where the Ead was 0.28 eV/(2 x 2). Mg and O atoms of the surface plane participated the bonding with the adsorbed Fe adatom representing the configuration of C2v symmetry. The bond lengths of Fe-Mg and Fe-0 were 2.31 A and 2.00 A, respectively.The magnetic moment of hollow site-adsorbed Fe atom was reduced to 2.99 mu B from 3.50 mu B of in vacuum state. The SP values calculated from the density of states for Fe atom/MgO (001) system were summarized with the comparison of Co/MgO (001) system.","PeriodicalId":262607,"journal":{"name":"INTERMAG 2006 - IEEE International Magnetics Conference","volume":"22 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2006-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-Principles Study on Atomistic Behaviors and Magnetism of Physisorpted Co and Fe Atoms on MgO(001) Surface\",\"authors\":\"C. Kim, Y. Chung\",\"doi\":\"10.1109/INTMAG.2006.376382\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this study, diffusion behaviors of Fe and Co adatoms on MgO (001) surface were investigated using the ab initio method. The energy barriers for diffusion behavior and magnetic properties, including the spin polarizations (SPs) and magnetic moments, were calculated for Fe/MgO (001) and Co/MgO (001) systems. According to the potential energy surface (PES) calculation for the Fe/MgO (001) system, the most stable adsorption site was the hollow site where the Ead was 0.28 eV/(2 x 2). Mg and O atoms of the surface plane participated the bonding with the adsorbed Fe adatom representing the configuration of C2v symmetry. The bond lengths of Fe-Mg and Fe-0 were 2.31 A and 2.00 A, respectively.The magnetic moment of hollow site-adsorbed Fe atom was reduced to 2.99 mu B from 3.50 mu B of in vacuum state. The SP values calculated from the density of states for Fe atom/MgO (001) system were summarized with the comparison of Co/MgO (001) system.\",\"PeriodicalId\":262607,\"journal\":{\"name\":\"INTERMAG 2006 - IEEE International Magnetics Conference\",\"volume\":\"22 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2006-05-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"INTERMAG 2006 - IEEE International Magnetics Conference\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/INTMAG.2006.376382\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"INTERMAG 2006 - IEEE International Magnetics Conference","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/INTMAG.2006.376382","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
本文采用从头算方法研究了Fe和Co吸附原子在MgO(001)表面的扩散行为。计算了Fe/MgO(001)和Co/MgO(001)体系的扩散行为和磁性能势垒，包括自旋极化(SPs)和磁矩。根据Fe/MgO(001)体系的势能面(PES)计算，最稳定的吸附位点是空心位点，其中Ead为0.28 eV/(2 x 2)。表面平面的Mg和O原子与被吸附的Fe原子成键，呈现C2v对称构型。Fe-Mg和Fe-0的键长分别为2.31 A和2.00 A。空心位置吸附铁原子的磁矩由真空状态下的3.50 μ B降至2.99 μ B。总结了Fe原子/MgO(001)体系的态密度计算SP值，并与Co/MgO(001)体系进行了比较。
First-Principles Study on Atomistic Behaviors and Magnetism of Physisorpted Co and Fe Atoms on MgO(001) Surface
In this study, diffusion behaviors of Fe and Co adatoms on MgO (001) surface were investigated using the ab initio method. The energy barriers for diffusion behavior and magnetic properties, including the spin polarizations (SPs) and magnetic moments, were calculated for Fe/MgO (001) and Co/MgO (001) systems. According to the potential energy surface (PES) calculation for the Fe/MgO (001) system, the most stable adsorption site was the hollow site where the Ead was 0.28 eV/(2 x 2). Mg and O atoms of the surface plane participated the bonding with the adsorbed Fe adatom representing the configuration of C2v symmetry. The bond lengths of Fe-Mg and Fe-0 were 2.31 A and 2.00 A, respectively.The magnetic moment of hollow site-adsorbed Fe atom was reduced to 2.99 mu B from 3.50 mu B of in vacuum state. The SP values calculated from the density of states for Fe atom/MgO (001) system were summarized with the comparison of Co/MgO (001) system.
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