Theoretical study of magnetic moments induced by defects at the SiC(110) surface

Adrien Poissier; Nicolas Lorente; Felix Yndurain

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Theoretical study of magnetic moments induced by defects at the SiC(110) surface

机译：SiC（110）表面缺陷引起的磁矩的理论研究

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The effect of different surface defects on the atomic and electronic structures of cubic β-SiC(110) surface are studied by means of a first-principles calculation based on density-functional theory using the SIESTA code. In the calculations, different spin populations at each atom are allowed. We find that while adsorption of atomic O, N, or H on surface C atoms do not induce magnetic moments on SiC(l10), Si vacancies, substitutional C at the Si sites, and H or F adsorbed on Si surface sites induce localized magnetic moments as large as 0.7 μ_B at the C atoms close to the defect. The local magnetic moment arrangement varies from ferromagnetic in the case of H adsorption to antiferromagnetic in the Si vacancy and substitutional C cases. The case of H adsorption on Si surface atoms is discussed in detail. It is concluded that magnetism is mainly owing to the local character of the C valence orbitals.

机译：基于基于密度泛函理论的第一性原理，使用SIESTA代码，研究了不同表面缺陷对立方β-SiC（110）表面原子和电子结构的影响。在计算中，允许每个原子有不同的自旋种群。我们发现，虽然在表面C原子上吸附原子O，N或H不会在SiC（l10）上引起磁矩，但Si空位，Si位置处的取代C以及吸附在Si表面位置上的H或F都会引起局部磁化。接近缺陷的C原子处的矩最大为0.7μB。局部磁矩的排列方式从H吸附情况下的铁磁变化到Si空位和C置换情况下的反铁磁变化。详细讨论了H在Si表面原子上的吸附情况。可以得出结论，磁性主要归因于C价轨道的局部特征。

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来源
《Physical review》 |2011年第3期|p.035322.1-035322.4|共4页
作者
Adrien Poissier; Nicolas Lorente; Felix Yndurain;
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作者单位

Physics and Astronomy, State University of New York, Stony Brook, New York 11794-3800, USA;

Centre d'Investigacio en Nanociencia i Nanotecnologia (CSIC-ICN), Campus de la Universitat Autdnoma de Barcelona (UAB),E-08193 Bellaterra, Spain;

Departamento de Fisica de la Materia Condensada, Universidad Autdnoma de Madrid, E-28049 Madrid, Spain;

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正文语种 eng
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关键词
elemental semiconductors; surface magnetism;

机译：元素半导体表面磁;

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机译：SiC（110）表面缺陷引起的磁矩的理论研究

Theoretical study of magnetic moments induced by defects at the SiC(110) surface

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