钙、钛和碳掺杂的稀磁半导体及双核锰分子磁体性质的研究
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摘要
本文利用基于密度泛函理论的全势线性化缀加平面波方法(FP-LAPW),研究了本征非磁性元素钙掺杂氮化镓、钛掺杂氮化铝和碳掺杂硫化锌的电子结构和性质,及双核锰分子磁体Mn2(dpp)2(H2O)2Cl4]·2H2O,dpp=2,3-bis(2-paridyl)pyrazine的电子结构和磁性质。
由于稀磁半导体材料在自旋电子学领域潜在的应用价值,受到研究者的广泛关注。在过去的十年间,一批过渡族金属元素掺杂的稀磁半导体材料被陆续报道。但是在过渡族金属元素掺杂的半导体材料中容易形成具有铁磁性的杂质相,难以用现有的表征方法判断其磁性的真正来源。因此,本征非磁性元素掺杂半导体材料的磁性和其它相关性质的研究逐步得到关注。相对于传统的无机磁性材料,分子基磁性材料,具有密度小、透明度高、可低温下制备和绝缘性好等特点,引起不少研究者的兴趣。因此,开展分子基磁性材料电子结构的研究,揭示其相互作用的机制,也具有十分重要的意义。
本文通过对本征非磁性元素钙掺杂的氮化镓、钛掺杂的氮化铝和碳掺杂的硫化锌半导体材料的电子结构和性质的研究发现,本征非磁性元素掺杂形成的稀磁半导体材料也具有明显的铁磁性。相对于过渡族金属元素掺杂得到的稀磁半导体材料而言,在本文所研究的非磁性元素掺杂的体系中,非磁性元素在半导体材料中有较高的固溶度、形成较浅的杂质能级,同时可避免磁性杂质相在材料中出现。以上结果表明：利用本征非磁性元素掺杂形成的稀磁半导体材料,在自旋电子学领域会有广泛的应用,我们的研究对稀磁半导体材料的制备具有较强的指导意义。
对双核锰分子磁体[Mn2(dpp)2(H2O)2Cl4]·2H2O,dpp=2,3-bis(2-paridyl)pyrazine的电子结构和磁性机制研究发现,该材料是分子基铁磁半导体材料,由双氯桥连接的两个Mn2+间存在较强的分子内铁磁相互作用,位于八面体晶体场中的二价锰离子d轨道上的电子与其周围的原子形成sp3d2杂化,导致锰离子的d轨道上电子形成高自旋分布。计算结果表明由双氯桥连接的两个具有八面体结构的锰原子有较强的分子内铁磁相互作用,是分子基磁性材料的合成和制备时优先选择的顺磁中心。
In this thesis, using the full potential linearized augmented plane wave (FP-LAPW) method, we studied the electronic structure and properties for the intrinsic non-magnetic elements doped semiconductors, such as, calcium-doped gallium nitride, titanium-doped aluminum nitride and carbon-doped zinc sulfide; and the electronic structure and magnetic properties for the binuclear manganese molecular magnet Mn2(dpp)2(H2O)2Cl4]·2H2O, dpp=2,3-bis (2-paridyl) pyrazine.
Diluted magnetic semiconductors (DMSs) have attracted considerable attentions for their potential applications in spintronics. During the past decade, a number of transition metals doped DMSs with above room temperature ferromagnetism have been reported. However, there is still no consensus regarding ferromagnetism originates from a uniform alloy or from secondary phases. Therefore, it has been focus to study the intrinsic non-magnetic elements doped diluted magnetic semiconductors. Compared to the traditional inorganic magnetic material, molecule-based magnets hold some properties, such as, low density, transparency, low-temperature fabrication and electrical insulation etc. Molecule-based magnets also attract many researchers' interests. Hence, it is more significant to investigate the magnetic exchange mechanism and electronic structure for the molecule-based magnetic materials.
Based on our calculations, we find the intrinsic non-magnetic elements Ca, Ti and C can order ferromagnetism in some semiconductors such as GaN, AlN and ZnS. Compared to the traditional transition metal elements doped diluted magnetic semiconductors, the intrinsic nonmagnetic elements doped diluted magnetic semiconductors have some merits, higher solid solubility, forming shallower impurity levels, and avoiding the secondary ferromagnetic phases. These results indicate the diluted magnetic semiconductors doped with the intrinsic non-magnetic elements would be widely used in spintronics. Our studies would guide the diluted magnetic semiconductor fabrication.
The calculations reveal that the compound [Mn2(dpp)2(H2O)2Cl4]·2H2O,dpp=2,3-bis (2-pyridyl) pyrazine has stable ferromagnetic ground state. There exists a dominant intra-molecule ferromagnetic interaction through the double chloro-bridge between Mn2+ ions. Mn2+ and its coordination atoms form sp3d2 hybridization. Mn2+ 3d-electrons form high spin distribution. The total density of states shows this compound is a semiconductor. The obtained results indicate double chloro-bridge two Mn2+ ions with octahedron structure is good candidates for synthesizing molecular based ferromagnets.
由于稀磁半导体材料在自旋电子学领域潜在的应用价值,受到研究者的广泛关注。在过去的十年间,一批过渡族金属元素掺杂的稀磁半导体材料被陆续报道。但是在过渡族金属元素掺杂的半导体材料中容易形成具有铁磁性的杂质相,难以用现有的表征方法判断其磁性的真正来源。因此,本征非磁性元素掺杂半导体材料的磁性和其它相关性质的研究逐步得到关注。相对于传统的无机磁性材料,分子基磁性材料,具有密度小、透明度高、可低温下制备和绝缘性好等特点,引起不少研究者的兴趣。因此,开展分子基磁性材料电子结构的研究,揭示其相互作用的机制,也具有十分重要的意义。
本文通过对本征非磁性元素钙掺杂的氮化镓、钛掺杂的氮化铝和碳掺杂的硫化锌半导体材料的电子结构和性质的研究发现,本征非磁性元素掺杂形成的稀磁半导体材料也具有明显的铁磁性。相对于过渡族金属元素掺杂得到的稀磁半导体材料而言,在本文所研究的非磁性元素掺杂的体系中,非磁性元素在半导体材料中有较高的固溶度、形成较浅的杂质能级,同时可避免磁性杂质相在材料中出现。以上结果表明：利用本征非磁性元素掺杂形成的稀磁半导体材料,在自旋电子学领域会有广泛的应用,我们的研究对稀磁半导体材料的制备具有较强的指导意义。
对双核锰分子磁体[Mn2(dpp)2(H2O)2Cl4]·2H2O,dpp=2,3-bis(2-paridyl)pyrazine的电子结构和磁性机制研究发现,该材料是分子基铁磁半导体材料,由双氯桥连接的两个Mn2+间存在较强的分子内铁磁相互作用,位于八面体晶体场中的二价锰离子d轨道上的电子与其周围的原子形成sp3d2杂化,导致锰离子的d轨道上电子形成高自旋分布。计算结果表明由双氯桥连接的两个具有八面体结构的锰原子有较强的分子内铁磁相互作用,是分子基磁性材料的合成和制备时优先选择的顺磁中心。
In this thesis, using the full potential linearized augmented plane wave (FP-LAPW) method, we studied the electronic structure and properties for the intrinsic non-magnetic elements doped semiconductors, such as, calcium-doped gallium nitride, titanium-doped aluminum nitride and carbon-doped zinc sulfide; and the electronic structure and magnetic properties for the binuclear manganese molecular magnet Mn2(dpp)2(H2O)2Cl4]·2H2O, dpp=2,3-bis (2-paridyl) pyrazine.
Diluted magnetic semiconductors (DMSs) have attracted considerable attentions for their potential applications in spintronics. During the past decade, a number of transition metals doped DMSs with above room temperature ferromagnetism have been reported. However, there is still no consensus regarding ferromagnetism originates from a uniform alloy or from secondary phases. Therefore, it has been focus to study the intrinsic non-magnetic elements doped diluted magnetic semiconductors. Compared to the traditional inorganic magnetic material, molecule-based magnets hold some properties, such as, low density, transparency, low-temperature fabrication and electrical insulation etc. Molecule-based magnets also attract many researchers' interests. Hence, it is more significant to investigate the magnetic exchange mechanism and electronic structure for the molecule-based magnetic materials.
Based on our calculations, we find the intrinsic non-magnetic elements Ca, Ti and C can order ferromagnetism in some semiconductors such as GaN, AlN and ZnS. Compared to the traditional transition metal elements doped diluted magnetic semiconductors, the intrinsic nonmagnetic elements doped diluted magnetic semiconductors have some merits, higher solid solubility, forming shallower impurity levels, and avoiding the secondary ferromagnetic phases. These results indicate the diluted magnetic semiconductors doped with the intrinsic non-magnetic elements would be widely used in spintronics. Our studies would guide the diluted magnetic semiconductor fabrication.
The calculations reveal that the compound [Mn2(dpp)2(H2O)2Cl4]·2H2O,dpp=2,3-bis (2-pyridyl) pyrazine has stable ferromagnetic ground state. There exists a dominant intra-molecule ferromagnetic interaction through the double chloro-bridge between Mn2+ ions. Mn2+ and its coordination atoms form sp3d2 hybridization. Mn2+ 3d-electrons form high spin distribution. The total density of states shows this compound is a semiconductor. The obtained results indicate double chloro-bridge two Mn2+ ions with octahedron structure is good candidates for synthesizing molecular based ferromagnets.
引文
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