报告题目：Chemical Bonding Analysis in Intermetallic Compounds: A Position-Space Approach

报告内容简介：

Chemical bonding being a system of physical forces within a chemical entity create a natural bridge between chemical and physical behaviors of materials. Quantum chemical bonding indicators in real space help to find electronic counts necessary to stabilize structural pattern with a band structure with a (pseudo)gap and a strong DOS gradient at the Fermi level [1], and at the same time to understand the reasons for appearance of special features in the real structure. As an example, spatial distribution of regions with di?erent types of chemical bonding – bonding inhomogeneity and anisotropy - in?uences especially the thermal transport more than other crystallographic only features in thermoelectrics [2].

[1] F. R. Wagner et al. Inorg. Chem.

[2] Yu. Grin. J. Solid State Chem. 274 (2019) 329.

报告人姓名：Juri Grin

报告人简介(中文)：Juri Grin, 教授，博士，德国马普学会固体化学物理所（德累斯顿）所长，德国德累斯顿工业大学教授。德国马普学会金属所（斯图加特）洪堡学者，Zeitschrift für Kristallographie – New Crystal Structures主编，Journal of Solid State Chemistry编委，Board Member of the Solid State Chemistry and Materials Science Group of the German Chemical Society，Director’s Board Member of the European Integrated Centre for the Development of Metallic Alloys and Compounds，中国科学院兼职教授，上海大学兼职教授。研究领域包括金属间化合物功能材料设计－合成－结构－性质－理论及其相互关系研究。所涉及化合物体系包括稀土金属－过渡金属－p区主族元素（铝，镓，铟，硅，锗，锡，砷，锑，铋）等功能化合物体系，具有许多特异性质如热电、热磁、磁性半导体、超导、催化等性质，所研究的内容也主要集中于此类化合物的合成、结构表征、理论计算、光电磁催化等性质表征，特别是载流子在此类化合物中的输运性质以及由此所产生的热电及其它功能性。研究工作在包括Nature等学术刊物发表了超过600篇研究论文，并出版一部专著《镓化合物》；主导开发了一套晶体学程序包（WinCSD）用于晶体结构解析；发展了密度范函理论计算程序包，将传统的动量空间描述拓展到实空间描述并广泛用于金属间化物功能材料理论计算。

报告人单位：德国马普学会固体化学物理所

报告时间：2025-04-29 09:30

报告地点：东区16号楼 520

联系人：李乾利