Size effect of half-metallic properties of BN/C hybrid nanoribbons

Based on the first-principle calculations performed by Vienna Ab initio simulation package (VASP), we report the size limitation of half-metallic properties in hybrid zigzag BCN nanoribbons. Both boron–carbon (B–C) and nitrogen–carbon (N–C) interfacial hybrid zigzag BCN nanoribbons are considered. We find that all hybrid systems establish antiferromagnetic ground states. Moreover their electronic properties are mainly determined by the carbon rather than boron nitride segments. Transitions between semiconductor, half-metal and metal can be realized in both systems as the width of the carbon segment increases. However, the half-metallic property can only exist in the systems for which the zigzag carbon chain is less than 6 and 9 for B–C and N–C interfacial systems, respectively. As long as the carbon segment is wider than the above sizes, the systems behave as metals. This effect derives from the electron or hole doping of carbon on the BN segment.     

岩盐结构SrC(111)表面和(111)界面的d~0半金属性

利用第一性原理方法,本文研究了岩盐结构的SrC块材、(111)表面和(111)界面的电子结构和磁性.块材的SrC被证实是一个良好的d~0半金属铁磁体.计算结果显示(111)方向的C表面和Sr表面都保持了块材的半金属性.对于(111)方向四个可能的界面,态密度的计算显示C-Pb界面呈现半金属特性.本文对岩盐结构SrC块材、(111)表面和(111)界面半金属性的研究结果,将为高性能自旋电子器件的实际应用提供一定的理论指导.     

第一性原理研究half-Heusler合金CoVTe和FeVTe半金属性及磁性的稳定性

本文构建了half-Heusler合金CoVTe和FeVTe.运用基于第一性原理的全势能线性缀加平面波方法,计算half-Heusler合金CoVTe和FeVTe的电子结构.电子结构的自旋极化计算结果表明,合金CoVTe和FeVTe具有半金属性,它们的半金属隙分别为0.21 eV和0.20 eV.磁性计算结果显示,合金CoVTe和FeVTe的晶胞总磁矩分别为2.00μ_B和1.00μ_B;合金晶胞中过渡金属V具有较强的原子磁矩,Te的原子磁矩较弱,而且为负值.使合金晶格均匀形变△a/a_0在±7%的范围内变化,分别计算CoVTe和FeVTe的电子结构.计算结果表明,晶格均匀形变△a/a_0分别为-7%—+7%和-4.8%—+7%时,合金CoVTe和FeVTe仍然保持半金属性,并且晶胞总磁矩分别稳定于2.00μ_B和1.00μ_B.     

First-principles study of half-metallic properties of the Heusler alloy Ti2CoGe

First-principles calculations have been performed on the electronic structures and magnetic properties of a new Ti₂Co-based full-Heusler alloy Ti₂CoGe. The calculations predict the Ti₂CoGe is a half-metallic ferromagnet at the equilibrium lattice constant with the minority-spin energy gap of 0.60 eV. It is found that the total magnetic moment (M_t) and the number of valence electrons (Z_t) in Ti₂CoGe obey a new Slater–Pauling (SP) rule of M_t=Z_t−18 and the rule also can be applied to other Ti₂Co-based half-metallic full-Heusler alloys. The Ti₂CoGe alloy keeps a 100% polarization at Fermi level and maintains the half-metallic character for lattice constants ranging between 6.05 and 6.67 Å.     

第一性原理研究Hg2CuTi型Heusler合金Ti2FeB的磁性和半金属性

基于密度泛函理论的GGA计算,我们具体研究了Hg2CuTi型Heusler合金Ti2FeB的电子结构和磁性质,结果发现Ti2FeB合金在其费米面处存在100%的自旋极化,并在5.1-6.2Å;晶格范围内被保留。Ti2FeB具有大约0.5eV的半金属带隙和1μB的原胞总磁矩,是一个稳定的半金属铁磁体。此外,我们的研究也表明RKKY型间接交换和d电子杂化在决定合金磁性质中起决定性作用。     

First-principles study of properties of Mn2ZnMg alloy

We investigate the electronic structures and magnetic properties of Mn₂ZnMg compound with Hg₂CuTi-type structure using first-principles full-potential local orbital minimum basis calculations. Based on the analysis on the electronic structures, it is demonstrated that the compound is half-metallic antiferromagnet and the compound is favorable to form Hg₂CuTi-type structure instead of the conventional L2₁ one. The complicated hybridization among the p and d states dominates mainly the origin of the gap. The Fermi level (E_F) shifts slightly with the lattice parameter changed. Spin-orbit coupling hardly reduces the degree of spin polarization of the density of states at the Fermi level.     

硅烯双层纳米管自旋劈裂及半金属特性研究

在低维材料体系中寻找半金属,对实现纳米自旋电子器件具有重要的研究意义.基于第一性原理密度泛函理论计算方法,研究了AB堆栈的双层硅烯结构及其自旋极化的电子结构间的映射关系,发现其导带底和价带顶都具有负的变形势.基于此,我们预测硅烯双层在弯曲应力作用下,原本简并的空间自旋分布对称性打破,其自旋简并的电子态会出现自旋劈裂,因此双层硅烯纳米管会出现我们预期的半金属性.计算结果表明,AB堆栈结构的硅烯双层纳米管(55, 0)出现了半金属态,并且具有较好的磁稳定性.该结果对低维材料体系实现半金属性提供理论借鉴.     

二硫酸-二元胺锰和二羟基-二元胺锰纳米片磁性的第一性原理研究

We perform first-principles simulations on a type of two-dimensional metal-organic nanosheet derived from the recently reported manganese bis-dithiolene Mn₃C₁₂S₁₂ [Nanoscale 5, 10404 (2013)] and manganese bis-diamine Mn₃C₁₂N₁₂H₁₂ [ChemPhysChem 16, 614 (2015)] mono-layers. By coordinating chalcogen (S or O) atoms and -NH- group to Mn atoms with trans- or cis-structures and preserving space inversion symmetry, four configurations of this type of nanosheet are obtained: trans-manganese dithiolene-diamine Mn₃(C₆S₃N₃H₃)₂, cis- manganese dithiolene-diamine Mn₃(C₆S₆)(C₆N₆H₆), trans-manganese dihydroxyl-diamine Mn₃(C₆O₃N₃H₃)₂, and cis-manganese dihydroxyl-diamine Mn₃(C₆O₆)(C₆N₆H₆). The ge- ometric con guration, electronic structure and magnetic properties of these metal-organic nanosheets are systematically explored by density functional theory calculations. The cal- culated results show that Mn₃(C₆S₃N₃H₃)₂, Mn₃(C₆O₃N₃H₃)₂ and Mn₃(C₆O₆)(C₆N₆H₆) monolayers exhibit half-metallicity and display strong ferromagnetism with Curie transition temperatures near and even beyond room temperature, and Mn₃(C₆S₆)(C₆N₆H₆) monolayer is a semiconductor with small energy gap and spin frustration ground state. The mechanisms for the above properties, especially in uences of diflerent groups (atoms) substitution and coordination style on the magnetism of the nanosheet, are also discussed. The predicted two-dimensional metal-organic nanosheets have great promise for the future spintronics ap-plications.     

Half-metallicity and spin transport studies on quaternary CoCuMnSb Heusler alloy

Herein, the crystalline structure and spin transport properties of CoCuMnSb (CCMS) half-metallic Heusler alloy have been investigated with ab-initio calculations and nonequilibrium Green's function. Experimental and theoretical results reveal that CCMS alloy stabilizes in a highly ordered LiMgPdSn-type structure with lattice parameters of a = 6.113 Å and α = 90°, which match well with the reported lattice parameters of GaSb. Furthermore, the theoretical calculations indicate that CCMS exhibits perfect polarized spin at the Fermi level. Therefore, we have designed CCMS/GaSb heterostructure and CCMS/GaSb/CCMS magnetic tunnel junction (MTJ). Our architecture exhibits effective spin filtering and the MTJ produces a dramatic magnetoresistance ratio (~445). These outstanding properties marks CCMS as a strong system for applications in spintronics.     

First-Principles Study on Magnetism of Manganese Dithiolene-diamine and Dihydroxyl-diamine Nanosheets

We perform first-principles simulations on a type of two-dimensional metal-organic nanosheet derived from the recently reported manganese bis-dithiolene Mn₃C₁₂S₁₂ [Nanoscale 5, 10404 (2013)] and manganese bis-diamine Mn₃C₁₂N₁₂H₁₂ [ChemPhysChem 16, 614 (2015)] mono-layers. By coordinating chalcogen (S or O) atoms and -NH- group to Mn atoms with trans- or cis-structures and preserving space inversion symmetry, four configurations of this type of nanosheet are obtained: trans-manganese dithiolene-diamine Mn₃(C₆S₃N₃H₃)₂, cis- manganese dithiolene-diamine Mn₃(C₆S₆)(C₆N₆H₆), trans-manganese dihydroxyl-diamine Mn₃(C₆O₃N₃H₃)₂, and cis-manganese dihydroxyl-diamine Mn₃(C₆O₆)(C₆N₆H₆). The ge- ometric con guration, electronic structure and magnetic properties of these metal-organic nanosheets are systematically explored by density functional theory calculations. The cal- culated results show that Mn₃(C₆S₃N₃H₃)₂, Mn₃(C₆O₃N₃H₃)₂ and Mn₃(C₆O₆)(C₆N₆H₆) monolayers exhibit half-metallicity and display strong ferromagnetism with Curie transition temperatures near and even beyond room temperature, and Mn₃(C₆S₆)(C₆N₆H₆) monolayer is a semiconductor with small energy gap and spin frustration ground state. The mechanisms for the above properties, especially in uences of diflerent groups (atoms) substitution and coordination style on the magnetism of the nanosheet, are also discussed. The predicted two-dimensional metal-organic nanosheets have great promise for the future spintronics ap-plications.