Theoretical Studies of Solids

Jeremy K.教授伯德特在化学系， 芝加哥大学得到理论与实践学院的资助 美国国家科学基金会计算化学计划，研究固态化学 各种化合物的混合物。特别是，支持的研究 解决了结构化学四个重要领域的问题，其中， 尽管有大量的实验数据， 对这些数据的了解非常有限。正在研究的四个领域 关注：（1）非化学计量材料;（2）不同的稳定性 配位晶体结构;（3）过渡金属的氧化态 离子;（4）Zintl相。所使用的方法涉及准确的 LMTO和LAPW能带结构计算，然后进行更近似的计算 严格绑定TB计算。精确的LMTO和LAPW结果如下： 适合于一组TB参数，以便能够使最大 化学家的轨道思想与固体物理学家之间的联系 带结构的结果。 一个重要的，在某种程度上，支持工作的独特功能 根据这项授权，精确的能带结构方法用于 与更近似但在概念上有价值的紧 绑定方法这种组合有能力提供真实的 化学见解，可以指导理解， 预测能力。计算机硬件和程序的巨大进步 使我们能够越来越容易地生成准确的数字， 在此基础上研究的问题。应对的挑战是 支持的工作在于理解化学和物理 准确数字的含义。

Professor Jeremy K. Burdett at the Department of Chemistry, the University of Chicago, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF to study the solid state chemistry of a variety of compounds. In particular, the supported research addresses problems in four important areas of structural chemistry where, although there is a great deal of experimental data, the chemical understanding of this data is very limited. The four areas being studied concern: (1) nonstoichiometric materials; (2) stabilities of differently coordinated crystal structures; (3) oxidation states of transition metal ions; and, (4) Zintl phases. The approach being used involves accurate LMTO and LAPW band structure calculations followed by more approximate tight binding, TB, calculations. The accurate LMTO and LAPW results are being fit to a set of TB parameters so as to be able to make maximal connections between chemists ideas of orbitals and solid state physicists band structure results. An important and, in some measure, unique feature of the work supported under this grant is that the accurate band structure methods are used in combination with the more approximate but conceptually valuable tight binding methods. This combination has the capability to provide real chemical insights which can guide understanding and which provide predictive power. The great advances in computer hardware and programs have made it increasingly easy to generate accurate numbers for the problems being studied under this grant. The challenge being addressed by the supported work lies in understanding the chemical and physical meaning of the accurate numbers.