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1.
The origins of magnetism in transition-metal doped Na0.5Bi0.5TiO3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co-doped Na0.5Bi0.5TiO3 system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe-doped Na0.5Bi0.5TiO3 system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na0.5Bi0.5Ti0.67V0.33iO3 system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 μB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na0.5Bi0.5TiO3. This may be a new way to produce low temperature multiferroic materials. 相似文献
2.
运用第一性原理计算方法系统研究了二维单层β-GeS中取代掺杂不同3d过渡金属原子时体系磁性、能带结构和光学性质的变化.结果表明:相比于本征非磁性β-GeS,取代掺杂Ti~Cu导致β-GeS具有磁性,且磁矩呈现出先增加后减小的变化趋势;掺杂后体系能带结构发生明显变化,分别表现出金属,半金属和半导体性质,而且导带底的位置明显向Fermi能级方向移动.相比于本征体系,非本征体系的光学性质表明:其在一定波段范围内出现蓝移现象以及光响应强度发生变化,且掺杂前后体系均表现出高的各向异性. 相似文献
3.
采用基于密度泛函理论的平面波超软赝势方法研究了纯锐钛矿相TiO2及掺杂3d过渡金属TiO2的几何、电子结构及光学性质. 计算结果表明掺杂能级的形成主要是掺杂过渡金属3d轨道的贡献,掺杂能级在禁带中的位置是决定TiO2吸收带边能否出现红移的重要因素. Cr,Mn,Fe,Ni,Co,Cu掺杂使TiO2的吸收带边产生红移,并在可见光区有一定的吸收系数; Sc,Zn掺杂使TiO2的吸收带边产生蓝移,但在可见光区有较大的吸收系数;掺V不但使TiO2的吸收带边产生红移,增强了在紫外光区的光吸收,而且在可见光区有非常大的吸收系数. 相似文献
4.
本文利用基于密度泛函理论的第一性原理平面波赝势方法分别计算了本征及过渡金属掺杂单层MoS_2的晶格参数、电子结构和磁性性质.计算结果显示,过渡金属掺杂所引起的晶格畸变与杂质原子的共价半径有联系,但并不完全取决于共价半径的大小.分析电子结构可以看到,VIIB、VIII和IB族杂质中除Ag和Re外的掺杂体系都对外显示磁性,磁矩主要集中在掺杂的过渡金属原子上.掺杂体系的禁带区域都出现了数目不等的杂质能级,这些杂质能级主要由杂质的d、S的3p和Mo的4d轨道组成. 相似文献
5.
基于密度泛函理论的第一性原理计算,研究了横截面为五边形和六边形的核壳结构硅纳米线的过渡金属Co原子替代掺杂.通过比较形成能发现,核心位置掺杂、壳层单链掺杂以及外壳层全替代掺杂的硅纳米线都具有稳定性,其中核心位置掺杂结构的稳定性最高.掺杂体系均呈现金属性,随着掺杂浓度的增加,电导通道数增加.Co原子掺杂的硅纳米线呈现铁磁性,具有磁矩.Bader电荷分析表明,电荷从Si原子转移至过渡金属Co原子.与自由态时过渡金属Co原子的磁矩相比,体系中Co原子的磁矩有所降低,这主要是由Co原子4s轨道向3d/4p轨道的电荷转移以及4s,3d,4p的上自旋电子转移至下自旋导致的. 相似文献
6.
采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质.研究结果表明:掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关. 相似文献
7.
采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn 掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质。研究结果表明:掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关。 相似文献
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9.
采用密度泛函理论结合投影缀加波(PAW)方法,研究了具有钙钛矿结构的BiFeO3材料及对BiFeO3进行B位Co元素替代掺杂得到的BiFe075Co025O3材料的磁结构、电子结构、能带结构.结果表明:Co的掺入不破坏原有的钙钛矿结构,对材料铁电性影响不大;掺杂导致原有的G型反铁磁序发生变化,形成了亚铁磁序的磁结构,材料的铁磁性有了很大提高;然而,Co杂质的掺入使材料的绝缘性有所减弱.
关键词:
第一性原理计算
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铁磁性 相似文献
10.
本文利用基于密度泛函理论(DFT)的第一性原理计算研究了它们的电子结构和光学性质.光学性质的计算结果和实验相一致.结果表明,Fe或Ag掺杂后,K2Ti6O13的带隙中出现了杂质带且其带隙值变小,因而使掺杂后的K2Ti6O13的吸收边发生红移并实现了其对可见光吸收.其中杂质带主要由Fe 3d态或Ag 4d态与Ti 3d态和O 2p态杂化而成.对于Fe掺杂的K2Ti6O13,杂质带位于带隙中间,因此可以作为电子从价带跃迁到导带的桥梁.对于Ag掺杂的K2Ti6O13,杂质带位于价带顶附近为受主能级,可以降低光生载流子的复合概率.实验和计算研究表明,通过Fe或Ag的掺杂可以实现了K2Ti6O13对可见光的吸收,这对进一步研究K2Ti6O13的光学性质具有重要意义. 相似文献
11.
Electroreflectance measurements in Bi2Te3 and Bi2Se3 with the electric field vector of the incident light both inclined and perpendicular to the C-axis have been made at room temperature. The structures found by other workers in the reflection measurements are observed in the present experiment, together with new structures at 0.91 eV, 1.18 eV, 1.78 eV, and 2.61 eV in Bi2Se3 which are not related to formerly observed transitions. From these measurements, the selection rules for direct optical transitions in Bi2Te3 and Bi2Se3 are studied. Thermoreflectance measurements are also made at both room and liquid-nitrogen temperatures. The positions of the peaks obtained in the present work are compared with the electroreflectance and reflection data. 相似文献
12.
Bi2Te3 is one of the most used materials for thermoelectric applications at ambient temperature. An improvement of thermoelectric performances through a suitable modification of electron and phonon transport mechanisms is predicted for low dimensional or nanostructured systems, but this requires a control of the material structure down to the nanoscale. We show that pulsed laser deposition provides control on film composition, phase and structure, necessary for a comprehension of the relationship between structure and thermoelectric properties. We have explored the role of deposition temperature, background inert gas type and pressure, laser fluence and target-to-substrate distance and we found the experimental condition ranges to obtain crystalline films containing the Bi2Te3 phase only, by comparing energy dispersive X-ray spectroscopy, Raman spectroscopy and X-ray diffraction analysis. Variations of substrate temperature and deposition gas pressure prove to be crucial also for the control of film morphology and crystallinity. Substrate type has no influence on film stoichiometry and crystallinity, but highly oriented growth can be achieved on mica due to van der Waals epitaxy. 相似文献
13.
Superconductivity and non-metallicity induced by doping the topological insulators Bi2Se3 and Bi2Te3
Y.S. Hor J.G. Checkelsky D. Qu R.J. Cava 《Journal of Physics and Chemistry of Solids》2011,72(5):572-576
We show that by Ca doping the Bi2Se3 topological insulator, the Fermi level can be fine tuned to fall inside the band gap and therefore suppresses the bulk conductivity. Non-metallic Bi2Se3 crystals are obtained. On the other hand, the Bi2Se3 topological insulator can also be induced to become a bulk superconductor, with Tc∼3.8 K, by copper intercalation in the van der Waals gaps between the Bi2Se3 layers. Likewise, an as-grown crystal of metallic Bi2Te3 can be turned into a non-metallic crystal by slight variation in the Te content. The Bi2Te3 topological insulator shows small amounts of superconductivity with Tc∼5.5 K when reacted with Pd to form materials of the type PdzBi2Te3. 相似文献
14.
In this paper the growth mechanism of a Te/Bi$_{2}$Te$_{3}$ novel
structure is studied by \textit{ab-initio} calculations. The results
show that the growth of Te nanorods is determined by the adsorption
energy of Te atoms on different crystalline Te surfaces. The
adsorption energy of Te on the Te (001) surface is 3.29 eV, which is
about 0.25 eV higher than that of Te on the Te (110). This energy
difference makes the preferential growth direction along the $<001>$
direction. In addition, the higher surface energy of
Bi$_{2}$Te$_{3}$ (110) and the lattice misfit between crystalline
Bi$_{2}$Te$_{3}$ and Te along $<001>$ direction are considered to
explain the growth of the Bi$_{2}$Te$_{3}$ nanoplatelets, in which
Volmer--Weber model is used. The theoretical results are in
agreement with experimental observation. 相似文献
15.
Thermally evaporated Bi2Te3 thin films were deposited on glass substrates. X-ray diffraction study confirmed that the growned films are polycrystalline in nature having hexagonal structure. The film exhibits preferential orientation along the [0 1 5] direction for the films of all thickness together with other abundant planes [0 1 1 1] and [1 1 0]. Various structural parameters such as lattice constants, crystallite size, strain, and dislocation density have been calculated and they are found to be thickness dependent. The lattice parameters are found to be a=4.38 Å and c=30.40 Å. The grain size of the films increases with thickness as the dislocation density and the microstrain decreases with thickness. The mean bond energy and the average coordination number of Bi2Te3 thin film are found to be 1.72 eV and 2.4, respectively. 相似文献
16.
The valence region of Bi and Sb semimetals, of Te, and of their chalcogenides (Bi2Te3 and Sb2Te3) are explored by means of X-ray photoelectron Spectroscopy to find in their p, s and d-like orbital distributions a useful reference for interpreting the interband transitions present in the measured electron-energy-loss spectra. Their common reticular distortion (rhombohedral D3) and their similar electronic structure justify a discussion of these compounds as a series. Our experimental data are discussed in terms of the calculated band structures. 相似文献
17.
In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te (001) surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te (110). This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 (110) and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation. 相似文献
18.
19.
The high magnetic field saturation values of the thermoelectric power between 20 and 80 K of heavily doped p-type Bi2Te3 can be accounted for quantitatively by a two-valence-band model. 相似文献