First-principles study of p-type transparent conductive oxides CuXO2 (X=Y, Sc, and Al)

Using first-principles methods we have calculated electronic structures, optical properties, and hole conductivities of CuXO2 (X=Y, Sc, and Al). We show that the direct optical band gaps of CuYO2 and CuScO2 are approximately equal to their fundamental band gaps and the conduction bands of them are localized. The direct optical band gaps of CuXO2 (X=Y, Sc, and Al) are 3.3, 3.6, and 3.2 eV, respectively, which are consistent with experimental values of 3.5, 3.7, and 3.5 eV. We find that the hole mobility along long lattice c is higher than that along other directions through calculating effective masses of the three oxides. By analyzing band offset we find that CuScO2 has the highest valence band maximum (VBM) among CuXO2 (X=Y, Sc, and Al). In addition, the approximate transitivity of band offset suggests that CuScO2 has a higher VBM than CuGaO2 and CuInO2 [Phys. Rev. Lett. 88, 066405 (2002)]. We conclude that CuScO2 has a higher p-type doping ability in terms of the doping limit rule. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2991157]

f-x-y域去除随机噪音方法研究

The seismic survey is the most effective prospecting geophysical method during exploration and development of oil/gas. The structure and the lithology of the geological body become increasingly complex now. So it must assure that the seismic section own upper resolution if we need accurately describe the targets. High signal/noise ratio is the precondition of high-resolution. For the sake of improving signal/noise ratio, we put forward four methods for eliminating random noise on the basis of detailed analysis of the technique for noise elimination using prediction filtering in f-x-y domain. The four methods are put forward for settling different problems, which are in the technique for noise elimination using prediction filtering in f-x-y domain. For weak noise and large filters, the response of the noise to the filter is little. For strong noise and short filters, the response of the noise to the filter is important. For the response of the noise, the predicting operators are inaccurate. The inaccurate operators result in incorrect results. So we put forward the method using prediction filtering by inversion in f-x-y domain. The method makes the assumption that the seismic signal comprises predictable proportion and unpredictable proportion. The transcendental information about predicting operator is introduced in the function. The method eliminates the response of the noise to filtering operator, and assures that the filtering operators are accurate. The filtering results are effectively improved by the method. When the dip of the stratum is very complex, we generally divide the data into rectangular patches in order to obtain the predicting operators using prediction filtering in f-x-y domain. These patches usually need to have significant overlap in order to get a good result. The overlap causes that the data is repeatedly used. It effectively increases the size of the data. The computational cost increases with the size of the data. The computational efficiency is depressed. The predicting operators, which are obtained by general prediction filtering in f-x-y domain, can not describe the change of the dip when the dip of the stratum is very complex. It causes that the filtering results are aliased. And each patch is an independent problem. In order to settle these problems, we put forward the method for eliminating noise using space varying prediction filtering in f-x-y domain. The predicting operators accordingly change with space varying in this method. Therefore it eliminates the false event in the result. The transcendental information about predicting operator is introduced into the function. To obtain the predicting operators of each patch is no longer independent problem, but related problem. Thus it avoids that the data is repeatedly used, and improves computational efficiency. The random noise that is eliminated by prediction filtering in f-x-y domain is Gaussian noise. The general method can't effectively eliminate non-Gaussian noise. The prediction filtering method using lp norm (especially p=l) can effectively eliminate non-Gaussian noise in f-x-y domain. The method is described in this paper. Considering the dip of stratum can be accurately obtained, we put forward the method for eliminating noise using prediction filtering under the restriction of the dip in f-x-y domain. The method can effectively increase computational efficiency and improve the result. Through calculating in the theoretic model and applying it to the field data, it is proved that the four methods in this paper can effectively solve these different problems in the general method. Their practicability is very better. And the effect is very obvious.

Theoretical gain of strained GeSn0.02/Ge1-x-y ' SixSny ' quantum well laser

Using effective-mass Hamiltonian model of semiconductors quantum well structures, we investigate the electronic structures of the Gamma-conduction and L-conduction subbands of GeSn/GeSiSn strained quantum well structure with an arbitrary composition. Our theoretical model suggests that the band structure could be widely modified to be type I, negative-gap or indirect-gap type II quantum well by changing the mole fraction of alpha-Sn and Si in the well and barrier layers, respectively. The optical gain spectrum in the type I quantum well system is calculated, taking into account the electrons leakage from the Gamma-valley to L-valley of the conduction band. We found that by increasing the mole fraction of alpha-Sn in the barrier layer and not in the well layer, an increase in the tensile strain effect can significantly enhance the transition probability, and a decrease in Si composition in the barrier layer, which lowers the band edge of Gamma-conduction subbands, also comes to a larger optical gain.

MOVPE生长Ga_xAl_yIn_（1-x-y）N的准热力学模型（英文）

提出一个以TMGa、TMAl、TMIn和NH_3为源，用MOVPE方法生长Ga_xAl_yIn_(1-x-y)N四元合金的推热力学模型。该模型假设四元合金是由氨和Ⅲ族元素之间反应合成的，其特点是考虑了NH_3的分解效率，并用N、H、Ga、Al及In的摩尔分数代替惯用的分压来表示质量守衡方程。计算了各种生长条件对于与GaN晶格匹配的Ga_xAl_yIn_(1-x-y)N四元合金与注入反应室的Ⅲ族金属有机化合物之间关系的影响。计算表明，几乎所有达到生长表面的Al和Ga都并入到Ga_xAl_yIn_(1-x-y)N四元合金中，而In则富集在气相。为增强铟的并入，应采用低的生长温度，高的Ⅴ/Ⅲ比，氮载气而且须要设法降低到达生长界面前氨的分解。

Si_（1-x-y）Ge_xC_y三元系材料的应变补偿特性

于2010-11-23批量导入

用固相外延方法制备Si_(1-x-y)Ge_xC_y三元材料

分析了Si_(1-x-y)Ge_xC_y三元系材料外延生长的特点，指出原子性质上的巨大差异使Si_(1-x-y)G_xC_y材料的制备比较困难。固相外延生长是制备Si_(1-x-y)Ge_xC_y的有效方法，但必须对制备过程各环节的条件进行优化选择。通过实验系统地研究了离子注入过程中温度条件的控制对外延层质量的影响以及外延退火条件的造反与外延层结晶质量的关系。指出在液氮温度下进行离子注入能够提高晶体质量，而注入过程中靶温过高会导致动态退火效应，影响以后的再结晶过程。采用两步退火方法有利于消除注入引入的点缺陷，而二次外延退火存在着一个最佳退火温区，在此基础上优化得出了固相外延方法制备Si_(1-x-y)Ge_xC_y/Si材料的最佳条件。

In_(1-x-y)Ga_xAl_yAs���元混晶的喇曼散射

国家自然科学基金

Cross-correlation of excitation functions for different fragments and different scattering angles in Al-27(F-19, x)y reactions

Excitation functions have been measured for different projectile-like fragments produced in Al-27(F-19,x)y reactions at incident energies from 110.25 to 118.75 MeV in 250 keV steps. Strong cross section fluctuations of the excitation functions are observed. The cross- correlation coefficients of the excitation functions for different atomic number Z and for different scattering angle theta(cm) have been deduced. These coefficients are much larger than the statistical theoretical calculated ones. This indicates that there are strong correlations between different exit channels in the dissipative heavy ion Collision of Al-27(F-19,x)y.

Microstructures and tensile properties of Mg-8Gd-0.6Zr-xNd-yY (x+y=3, mass%) alloys

Mg-8Gd-0.6Zr-xNd-yY (mass%) alloys which containing different Nd:Y mass ratio of 3:0, 2:1, 1:2 and 0:3 with a constant x + y = 3 were prepared by metal mould casting method, and the microstructure, aging behaviour and tensile properties have been investigated. The fibrous eutectic areas along the boundaries enlarge clearly in the as-cast alloys containing Y element, and the fine grain boundaries and dispersed precipitation are observed in the aged alloys. The Mg-8Gd-0.6Zr-2Nd-Y alloy exhibits notably age-hardening behaviour and the highest mechanical property. The ultimate tensile strength and yield strength of Mg-8Gd-0.6Zr-2Nd-Y alloy in the peak aged hardness are 293 and 221 MPa at room temperature, 248 and 191 MPa at 230 degrees C. The improvement of age-hardening response and tensile properties is mainly attributed to the quadrate-like stable Mg5RE precipitate, which forms readily and orderly in aged Mg-8Gd-0.6Zr-2Nd-Y alloy.

Studies on the energy band structures and chemical bond properties of LaX(X=N, P, As, Sb) crystals

The energy band structures of LaX(X=N, P, As, Sb) crystals have been studied by using LMTO-ASA method. The calculated energy gaps of these crystals are 2. 30 eV for LaN, 2. 05 eV for LaP, 1. 66 eV for LaAs and 1. 34 eV for LaSb. The results are in good agreement with experimental data, At the same time, using these calculated results of energy band structures of these crystals, the chemical bond properties have been analyzed and calculated, The covalency values of these crystals are 26.15% for LaN, 32.54% for LaP, 33.30% for LaAs and 36.49% for LaSb, which agree satisfactorily with the calculated ones by using PV (Phillips-Vechten) theory.

LaX(X=N,P,As,Sb)晶体的能带结构和化学键性质研究

用ＬＭＴＯ－ＡＳＡ能带程序计算了ＬａＸ（Ｘ＝Ｎ，Ｐ，Ａｓ，Ｓｂ）晶体的能带结构，得到的晶体能隙分别为ＬａＮ２．３０ｅＶ，ＬａＰ２．０５ｅＶ，ＬａＡｓ１．６６ｅＶ，ＬａＳｂ１．３４ｅＶ，与实验结果基本相符．利用价电子总数在阴阳离子上的分配数之比，给出计算晶体化学键性质的经验关系式，根据该式计算晶体化学键的共价性与文献结果非常吻合，说明了该关系式的合理性

Crystal Radii and Their Application on the Study of Electronic Structures of LaX(X=N,P,As,Sb)

以Ｐｈｉｌｉｐｓ－ＶａｎＶｅｃｈｔｅｎ理论和晶体光学性质为基础，计算了ＬａＸ（Ｘ＝Ｎ，Ｐ，Ａｓ，Ｓｂ）晶体的离子半径（单位：ｎｍ）：（Ｌａ：Ｎ）为（０．１４１４，０．１２３６），（Ｌａ：Ｐ）为（０．１５１８，０．１４８９），（Ｌａ：Ａｓ）为（０．１５３６，０．１５２６），（Ｌａ：Ｓｂ）为（０．１５８６，０．１６５１）．用ＬＭＴＯ－ＡＳＡ方法对ＬａＸ系列晶体的能带结构进行了计算．所得到的能隙是：ＬａＮ为２．３０ｅＶ，ＬａＰ为２．０５ｅＶ，ＬａＡｓ为１．６６ｅＶ，ＬａＳｂ为１．３４ｅＶ．与实验结果相符．这也证明了作者得到的半径的合理性.