兰州大学机构库 >物理科学与技术学院
强关联电子体系的数值研究
Alternative TitleThe numerical study of strongly correlated electron systems
武振超
Thesis Advisor杨义峰 ; 罗洪刚
2018-05-15
Degree Grantor兰州大学
Place of Conferral兰州
Degree Name学士
Keyword强关联电子体系 磁性 第一性原理计算 密度泛函理论 WIEN2K WIENNCM
Abstract

强关联电子体系是凝聚态物理中一个十分重要的研究方向。在传统的能带理论中,利用单电子近似,将电子的运动看作是在由理想周期性晶体形成的周期场中运动,我们可以漂亮地解释物质的金属、导体和半导体之分。但是能带理论有其局限性,能带理论在解释过渡金属氧化物、重费米子体系均出现失误,这些材料中电子与电子之间存有很强的关联相互作用,不能简单地用单电子近似来处理。虽然物理学家对强关联电子体系的研究已经有很长的一段历史,科学家提出了很多近似的物理模型,但是严格解析求解强关联电子系统哈密顿量一般都十分困难。随着计算机技术的飞速发展,发展数值计算方法成为强关联研究领域一个很重要的研究方向。以第一性原理计算为基础科学家发展了很多有效的计算软件。以第一性原理计算为基础科学家发展了很多有效的计算软件。在本文中,作者利用计算软件WIEN2K 和WIENNCM 分别做了共线与非共线的计算,分别对CaCu3Fe2Os2O12、MnP 和CrAs 这三种材料做计算,计算并确定材料的能带结构、电子态密度及费米面等一系列性质。通过与实验上的探测结果相比较,计算结果可以为每个材料在实验上的观察提供物理上的解释,显示了数值计算在凝聚态物理研究中强大的作用。

Other Abstract

Strongly correlated electron system is a very important research direction in condensed matter physics. In the traditional energy band theory, using the single electron approximation, the motion of electrons is seen as moving in a periodic field formed by ideal periodic crystals. We can explain beautifully the metal, conductor and semiconductor of matter. However, the energy band theory has its limitations. The band theory explains the errors in the transition metal oxides and heavy fermion systems. There is a strong correlation between electrons and electrons in these materials, which cannot be treated simply by single electron approximation.Although physicists have a long history of research on strongly correlated electronic systems, scientists have proposed many approximate physical models, but it is generally very difficult to strictly solve Hamiltonians for strongly correlated electronic systems. With the rapid development of computer technology, the development of numerical methods has become a very important research direction in the field of strong associative research. Based on first-principles calculations, scientists have developed a lot of effective computing software.In this paper, the author uses computational software WIEN2K and WIENNCM to do collinear and non-collinear calculations, respectively for CaCu3Fe2Os2O12, MnP, and CrAs. The materials are used to calculate and determine a series of properties such as energy band structure, density of states of electrons and Fermi surface. Comparing with the experimental detection results, the calculation results can provide a physical explanation for the observation of each material in the experiment, and show the powerful role of numerical calculation in condensed matter physics research.

URL查看原文
Language中文
Document Type学位论文
Identifierhttps://ir.lzu.edu.cn/handle/262010/229480
Collection物理科学与技术学院
Recommended Citation
GB/T 7714
武振超. 强关联电子体系的数值研究[D]. 兰州. 兰州大学,2018.
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