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采用基于密度泛函理论的全势能线性缀加平面波的方法, 研究了化学替代和施加等体积单轴(拉、压)应力两种方式对半Heusler型拓扑绝缘体LaPtBi能带的影响. 计算结果表明, 通过在LaPtBi合金中用Sc元素替换La, 或者用Pd替换Pt, 都可以使得原本受立方对称性保护的Γ8能带在费米能级附近打开一带隙; 而对于施加等体积单轴应力来扭曲立方晶格的方式, 在使得Γ8 能带打开的同时, 还可以实现对费米能级位置有规律地调控, 使 LaPtBi合金最终成为真正意义上的体材料是绝缘性而表面是金属性的拓扑绝缘体. 相似文献
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We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity. 相似文献
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Photoemission oscillation in epitaxially grown van der Waals β-In2Se3/WS2 heterobilayer bubbles 下载免费PDF全文
Thin films of millimeter-scale continuous monolayer WS2 have been grown on SiO2/Si substrate, followed by the deposition of β-In2Se3 crystals on monolayer WS2 to prepare In2Se3/WS2 van de Waals heterostructures by a two-step chemical vapor deposition (CVD) method. After the growth of In2Se3 at elevated temperatures, high densities of In2Se3/WS2 heterostructure bubbles with monolayer to multilayer β-In2Se3 crystals atop are observed. Fluorescence of the resultant β-In2Se3/WS2 heterostructure is greatly enhanced in intensity upon the formation of bubbles, which are evidenced by the Newton's rings in optical image owing to constructive and destructive interference. In photoluminescence (PL) mapping images of monolayer β-In2Se3/monolayer WS2 heterobilayer bubble, significant oscillatory behavior of emission intensity is demonstrated due to constructive and destructive interference. However, oscillatory behaviors of peak position are also observed and come from a local heating effect induced by an excitation laser beam. The oscillatory mechanism of PL is further verified by changing the exterior pressure of bubbles placed in a home-made vacuum chamber. In addition, redshifted in peak position and broadening in peak width are observed due to strain effect during decreasing the exterior pressure of bubbles. 相似文献
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研究半经典理论处理原子--分子非弹性散射问题的基本方法.采用几何方法推导Ar-CH_4体系哈密顿量的作用量——角度变量的表示,用MonteCarlo方法计算经典轨道积分和相应S矩阵.将计算得到的转动激发积分散射截面与量子方法计算的结果进行比较,说明半经典动力学理论是有效的. 相似文献
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使用磁控溅射法制备了一系列具有不同Pt中间层厚度的glass/NiO(1.nm)/[Co(0.4.nm)/Pt(0.5.nm)]3/Pt(xnm)/[Co(0.4.nm)/Pt(0.5.nm)]3样品并对Co层之间的铁磁性耦合强度进行了测量.整体磁滞回线和局部磁滞回线的测量结果表明,上下两层Co/Pt多层膜之间的铁磁性耦合强度随着Pt中间层厚度的增加单调减小,当Pt中间层厚度超过4.nm时铁磁性耦合消失.除了上下两层Co/Pt多层膜之间通过Pt中间层产生的铁磁性耦合作用之外,它们之间也存在弱的次耦合作用,这导致底层出现宽的磁滞. 相似文献
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rickets hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pe for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20 GPa, our calculated rickets hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations. 相似文献
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