排序方式: 共有20条查询结果,搜索用时 15 毫秒
1.
本文利用基于第一性原理的广义梯度近似方法分析研究透明导电氧化物CuScO2能带结构、态密度和杂质能级.计算结果表明,CuScO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Sc的3d态组成.在进行+U修正之后,随着U参量的增加,CuScO2的导带区发生分裂导致导带扩大,带隙也随之扩大,表明+U计算能较好地改进CuSc02带隙值;本文还比较分析了各种掺杂元素在CuSc02的杂质能级,发现Mg原子替位掺杂Sc能有效改善CuScO2的P型导电性能. 相似文献
2.
Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2. 相似文献
3.
假设13N是单粒子的2p态的结构,用Glauber多重散射理论计算了1GeV的质子在13N上弹性散射的微分截面,研究了13N的类晕结构.与13C的情况不同,虽然目前还没有关于p-13N弹性散射微分截面的实验材料与我们的理论结果相比较,但是这个理论结果可以作为对未来的实验测量工作的一个指导,特别是对兰州近代物理研究所的晕核实验研究工作有参考和指导价值.参照先前我们对13C晕核结构的理论预言和进而的实验证实,本文的计算结果清楚地表明:13N可能存在着一个类晕的质子皮结构.因此,实验上测量p-13N弹性散射的微分截面就是当前需要马上进行的一个实验研究工作. 相似文献
4.
本文利用基于第一性原理的广义梯度近似方法分析研究宽禁带半导体材料CuYO2能带结构、晶格常数和态密度。计算结果表明,CuYO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Y的3d态组成。在进行+U修正之后,随着U参量的增加,CuYO2的价带区和导带区发生分裂,导带区中Y的3d主峰向高能区移动导致导带扩大,带隙也随之扩大,当U取值为3eV时导带底由L点转变为Γ点,表明+U计算主要修正CuYO2导带从而能较好的改进理论带隙值。 相似文献
5.
凸透镜焦距测量方法概述①朱基珍(广西工学院柳州530000)在几何光学实验中常用自准法、物距像距法(简称“u、v法”)和二次成像法等三种方法测量凸透镜的焦距。哪种方法较好,众说纷纭。三种方法各有特点,列表比较如下。自准法、“u、v法”、二次成像法比较... 相似文献
6.
7.
8.
本文利用基于第一性原理的广义梯度近似方法分析研究宽禁带半导体材料CuYO2能带结构、晶格常数和态密度.计算结果表明,CuYO2的价带区主要由Cu的3d态和O的2p态构成,而导带区主要由Y的3d态组成.在进行+U修正之后,随着U参量的增加,CuYO2的价带区和导带区发生分裂,导带区中Y的3d主峰向高能区移动导致导带扩大,带隙也随之扩大,当U取值为3 eV时导带底由L点转变为T点,表明+U计算主要修正CuY2导带从而能较好的改进理论带隙值. 相似文献
9.
Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2. 相似文献
10.