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| Co_2Ti_(1-x)M_xA(lX=0,1/4;M=C,Si)晶体的电子结构的第一性原理研究(英文) | |
| 引用本文： | 付宏志,滕敏,洪新华.Co_2Ti_(1-x)M_xA(lX=0,1/4;M=C,Si)晶体的电子结构的第一性原理研究(英文)[J].河南科学,2009,27(4). |
| 作者姓名： | 付宏志 滕敏 洪新华 |
| 作者单位： | 1. 洛阳师范学院,物理与电子信息学院,河南,洛阳,471022 2. 河南司法警官职业学院,信息技术系,郑州,450011 3. 河南科技学院,数学物理系,河南,新乡,453003 |
| 基金项目： | 国家自然科学基金，河南省教育厅自然科学基金 |
| 摘 要： | 用广义梯度近似密度泛函和全势能线性缀加平面波方法研究了晶体Co2Ti1-xMxA(lX=0,1/4;M=C,Si)的电子结构.为了更好的了解杂质元素对晶体AlCo2Ti结构的影响,对杂质元素M(M=C,Si)替代晶体AlCo2Ti中的Ti(1/2,1/2,1/2)位进行了对比研究.同时,对杂质元素M(M=C,Si)对晶体AlCo2Ti的晶格常数、体弹模量和原子之间的化学键产生的作用进行了探讨. |
| 关 键 词： | 广义梯度近似密度泛函和全势能线性缀加平面波方法 费米能级 Hume-Rothery晶体 体弹模量 |
Investigations into the Electronic Structure of Co_2Ti_(1-x)M_xA(lX=0,1/4;M=C,Si):An Initio Calculations |
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| Fu Hongzhi,Teng Min,Hong Xinhua.Investigations into the Electronic Structure of Co_2Ti_(1-x)M_xA(lX=0,1/4;M=C,Si):An Initio Calculations[J].Henan Science,2009,27(4). | |
| Authors: | Fu Hongzhi Teng Min Hong Xinhua |
| Institution: | 1.Department of Physics and Electronic Information;Luoyang Normal College;Luoyang 471022;Henan China;2.Department of Information Technology;Henan Judicial Police Vocational College;Zhengzhou 450011;China;3.Institute of Mathematics and Physics;Henan Institute of Science and Technology;Xinxiang 453003;Henan China |
| Abstract: | The electronic structures of the ternary(Hume-Rothery)L21-phase compound Co2Ti1-xMxA(lX=0,1/4;M=C,Si) are calculated by first-principles using full potential linearized augmented plane wave(FLAPW)method with the generalized gradient approximation(GGA).For comparison the doping Si and C substituting T(i1/2,1/2,1/2)in AlCo2Ti alloy are studied in order to give an insight in the understanding of hardening with the presence of small radius atoms.The effects of these defects on lattice parameters,bulk modulus an... |
| Keywords: | FLAPW and GGA Fermi level Hume-Rothery alloys bulk modulus |
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