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41.
The electronic, optical and thermodynamic properties of ZnS in the zinc-blende (ZB) and wurtzite (WZ) structures are investigated by using the plane-wave pseudopotential density functional theory (DFT). The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity Cv and Debye temperature θ at different pressures and different temperatures are also obtained successfully. 相似文献
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Elastic and thermodynamic properties of c-BN from first-principles calculations 总被引:1,自引:0,他引:1
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The elastic constants and thermodynamic properties of c-BN are
calculated using the first-principles plane wave method with the
relativistic analytic pseudopotential of the Hartwigen, Goedecker
and Hutter (HGH) type in the frame of local density approximation
and using the quasi-harmonic Debye model, separately. Moreover, the
dependences of the normalized volume V/V0 on pressure P, as
well as the bulk modulus B, the thermal expansion α, and the
heat capacity CV on pressure P and temperature T are also
successfully obtained. 相似文献
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利用基于局域密度近似框架下的第一原理平面波方法, 结合HGH型相对论分析赝势, 对MgB2的晶格参数和状态方程进行了计算,所得结果与实验值及其他理论得到的计算值相符合. 相似文献
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高效液相色谱-串联质谱法测定食品包装材料中全氟辛烷磺酰基化合物(PFOS) 总被引:2,自引:0,他引:2
建立了用高效液相色谱-串联质谱(HPLC/MS/MS)结合快速溶剂萃取测定食品包装材料中全氟辛烷磺酰基化合物(PFOS)的方法。采用乙腈溶剂,快速溶剂提取食品包装材料中的PFOS,提取液经0.2μm有机滤膜过滤后,以V(乙腈)∶V(10 mmol/L乙酸铵溶液)=80∶20为流动相,经HPLC分离后用多级反应监测(MRM)方式测定。用两个子离子的相对丰度定性,外标法定量。PFOS在0.002~0.1μg/mL范围内线性良好(R2=0.998),回收率为93.8%~101%,精密度RSD为1.6%~3.1%,方法检出限为0.4μg/m2(S/N≥10),满足欧盟法规对食品包装材料中PFOS的限量检测要求。方法可用于食品包装材料中PFOS的检测。 相似文献
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运用密度泛函理论结合非平衡格林函数的方法,对GaAs团簇与两半无限Au(100)-3×3电极以顶位对顶位、顶位对空位、空位对顶位、空位对空位四种不同耦合形貌构成的Au-GaAs-Au纳米结点电子输运性质进行了理论计算.对结点在不同距离下的结构进行了几何优化,模拟了结点拉伸直至断裂的过程.计算结果得到四种构型结点在两极距离分别为1.389 nm,1.145 nm,1.145 nm,0.861 nm时,结构最稳定.对于各稳定结构,Ga-As键长分别为0.222 nm,0.235 nm,0.227 nm,0.235 nm,其平衡电导分别为2.33 G0,1.20 G0,1.90 G0,1.69 G0,结点具有很好的电子输运性质.在-1.2—1.2 V的电压范围内,所有结点的电流-电压都表现出近线性关系. 相似文献
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We investigate the structural and thermodynamic properties of OsN2 by a plane-wave pseudopotential density functional theory method. The obtained lattice constant,bulk modulus and cell volume per unit formula are consistent with the available theoretical data. Moreover,the pressure-induced phase transition of OsN2 from pyrite structure to fluorite structure has been obtained. It is found that the transition pressure of OsN2 at zero temperature is 67.2 GPa. The bulk modulus B as well as other thermodynamic quantities of fluorite OsN2 (including the Gru¨neisen constant γ and thermal expansion α) on temperatures and pressures have also been obtained. 相似文献
50.
Time-Dependent Local Density Approximation Calculations for Absorption Spectra of Small Carbon Clusters
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Absorption spectra for Cn clusters (n = 2-8) are calculated using an adiabatic time-dependent density functional formalism within the local density approximation (TDLDA). We compare the calculated spectra with those computed using a simple local density approximation approach. It is readily observed that the TDLDA spectra display a significant blue shift with respect to the Kohn-Sham eigenvalue spectra. The calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. We also obtain a significant threshold absorption, which can distinguish different ground states of the carbon clusters. 相似文献