First Principles Study on the Electronic Properties of Zn(64)Sb(64-)Te Solid Solution (x = 0, 2, 3, 4)

The electronic properties of Te doped-ZnSb systems are investigated by first-principles calculations. We focus on the Zn(64)Sb(64-) (x)Te(x) systems (x = 0, 2, 3, 4), which respond to the 0, 1.56at%, 2.34at% and 3.12at% of Te doping concentration. We confirm that the amount of Te doping will change the conductivity type of ZnSb. In the cases of x = 2 and 3, we find that the Te element in ZnSb introduces some bands originating from Te s and p orbits and a donor energy level in the bottom of the conduction band, which induce the n-type conductivity of ZnSb. From these findings for the electronic structure and the conductivity mechanism, we predict that Te doping amounts such as 1.56at% and 2.34at% can be considered as suitable candidates for use as donor dopant.     

合金元素在fcc-Fe/NbX(X=C,N)界面的偏析及影响

基于密度泛函理论(DFT)第一性原理方法,研究了Si、Ni、Mn、Cr、Mo在fcc-Fe/NbX (X=C, N)界面的偏析行为,并分析了合金元素偏析对界面体系的影响。结果表明,fcc-Fe/NbN界面结合强度相较于fcc-Fe/NbC界面结合强度略有提升;Si稳定存在于Fe基体中,Ni、Mn在界面有轻微偏析倾向,Cr、Mo在界面和NbX (X=C,N)内均存在偏析,其中,Mo向界面偏析倾向更大;Cr、Mo偏析在fcc-Fe/NbC界面一定程度上降低了界面的结合能力,但体系稳定性有所提升,Cr、Mo偏析在fcc-Fe/NbN界面一定程度上提高了界面的结合能力,但Mo使得体系稳定性下降。     

二硼化物固溶体(Ti/Zr)1-x(Ta/Nb)xB2的结构稳定性和力学性能的第一性原理研究

通过超晶胞(SC)方法和虚拟晶体近似(VCA)方法的第一性原理计算,研究了金属二硼化物固溶体(Ti/Zr)1-x(Ta/Nb)xB2 的形(0≤x≤1)成能、混合能、晶格常数、体积、弹性常数、熔点、弹性模量、维氏硬度、断裂韧性和态密度。结果表明,二硼化物固溶体(Ti/Zr)1-x(Ta/Nb)xB2的结构稳定性随掺杂浓度的增加而降低。Ti1-x(Ta/Nb)xB2的体积随着掺杂浓度的增加而增加,这是因为Ta和Nb的原子半径大于Ti。而Zr1-x(Ta/Nb)xB2的体积逐渐变小,这归因于Ta和Nb的原子半径比Zr小。并且,二硼化物固溶体 (Ti/Zr)1-x(Ta/Nb)xB2是力学性质稳定的脆性材料。特别地是,Ta和Nb的掺杂剂可明显改善固溶体(Ti/Zr)1-x(Ta/Nb)xB2的脆性和体积模量以及断裂韧性,但硬度会降低。     

First-principles study of the electronic structures and optical properties of C-F-Be doped wurtzite ZnO

正The electronic structure and optical properties of pure,C-doped,C-F codoped and C-F-Be clusterdoped ZnO with a wurtzite structure were calculated by using the density functional theory with the plane-wave ultrasoft pseudopotentials method.The results indicate that p-type ZnO can be obtained by C incorporation,and the energy level of C_O above the valence band maximum is 0.36 eV.The ionization energy of the complex Zn_(16)O_(14)CF and Zn_(15)BeO_(14)CF can be reduced to 0.23 and 0.21 eV,individually.These results suggest that the defect complex of Zn_(15)BeO_(14)CF is a better candidate for p-type ZnO.To make the optical properties clear,we investigated the imaginary part of the complex dielectric function of undoped and C-F-Be doped ZnO.We found that there is strong absorption in the energy region lower than 2.7 eV for the C-F-Be doped system compared to pure ZnO.     

Ti-25at%Nb合金β、α'和ω相结构稳定性和弹性性质理论计算

采用赝势平面波方法和广义梯度近似对Ti-25at%Nb合金中不同晶体结构β、α"和ω相的弹性常数、内聚能以及电子结构进行了计算,并结合计算结果对β、α"和ω相的结构稳定性进行了讨论.计算结果表明,Ti-25at%Nb合金中β、α"和ω相均满足其结构弹性稳定性要求,其中α"相的结构稳定性最高,而β相的结构稳定性最低;计算结果同时表明,Ti-25at%Nb合金中ω相具有最高弹性模量,β相则具有最低弹性模量.     

纳米化3J33钢低温渗氮生成相性能第一性原理表征

采用固溶处理、热轧、冷拔变形和电加热的复合技术实现了3J33马氏体时效钢纳米化,平均晶粒尺寸约为70nm。对纳米化的马氏体时效钢分别在390℃和360℃进行8h脉冲等离子体渗氮,利用XRD、显微硬度计和纳米硬度计对渗氮层生成相和性能进行了测试,并且基于第一性原理对渗氮相的性能进行了表征。结果表明,两个温度下渗层中生成的氮化相分别为γ′-Fe4N和FeN0.076,二者均具有较高的硬度和良好的塑性。计算结果表明,γ′-Fe4N和FeN0.076相中N与Fe原子的成键作用较强,且两相都具有延性。     

利用第一性原理研究Ge:Si电子结构与光学性质

采用基于密度泛函理论的平面渡超软赝势方法和广义梯度近似,计算了掺杂Ge前后单晶Si中Si-Ge键的布居值、键长以及能带结构和态密度.计算结果表明,Ge掺杂后体系晶格常数发生变化,Ge-Si键变长,布居值及带隙宽度减小.还进一步研究了掺杂Ge后的光学性质,掺杂后静态介电常数值与纯Si相比有所增大,且吸收带宽变窄、吸收带边明显红移,并对这些掺杂诱导的材料物性变化进行了解释.     

Optical property of amorphous semiconductor mercury cadmium telluride from first-principles study

The structural and optical properties of amorphous semiconductor mercury cadmium telluride (a-MCT) are obtained by the first principles calculations. The total pair distribution functions and the density of states show that the a-MCT has the semiconductor characteristic. The calculated results of dielectric function show that E ₂ peak of the imaginary of dielectric function for the crystal mercury cadmium telluride abruptly disappears in the amorphous case due to the long-range disorders. And the imaginary of dielectric function of a-MCT shows a large broad peak, which is in agreement with the available results of other amorphous semiconductors. From the linear extrapolation of the curve ħωɛ ₂(ω)^1/2 versus ħω, it can be obtained that the optical energy gap of amorphous semiconductor Hg_0.5Cd_0.5Te is 0.51±0.05 eV. Supported by the National Basic Research Program of China (“973” Project) (Grant No. 2007CB613205), the National Natural Science Foundation of China (Grant Nos.10725418, 10734090, 60576068), the Key Fund of Shanghai Science and Technology Foundation (Grant No. 08JC1421100) and the Knowledge Innovation Program of the Chinese Academy of Sciences     

First-principles Investigation of the Structural,Electronic and Elastic Properties of Al2Ca and Al4Sr Phases in Mg-Al-Ca（Sr） Alloy

First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated formation enthalpies and cohesive energies show that Al2Ca has the strongest alloying ability, and Al4Sr has the highest structural stability. The densities of states （DOS）, Mulliken electronic populations, and electronic charge density difference are obtained to reveal the underlying mechanism of structural stability. The bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio are estimated from the calculated elastic constants. The mechanical properties of these phases are further analyzed and discussed. The Gibbs free energy and Debye temperature are also calculated and discussed.     

ATaO_3（A=K,Na）电子结构和光学性质的第一性原理研究

采用第一性原理广义梯度近似（GGA）下的全电势线性缀加平面波（FP-LAPW）方法计算出立方相ATaO3（A=K,Na）的电子能带结构、态密度,发现了其光学性质.通过对两种材料的对比分析发现,KTaO3和NaTaO3价带顶均出现在0.15089eV处,KTaO3的导带底在2.02849eV处,NaTaO3的导带底在2.27339eV处,NaTaO3比KTaO3的导带底高,因而禁带宽度较大;NaTaO3中Ta5d电子和O2p电子之间的轨道杂化比KTaO3中的轨道杂化弱,Na的粒子性较K更强,因此,NaTaO3的光催化活性明显大于KTaO3.