Theoretical Studies of Solids

芝加哥大学化学系的杰里米·K·伯德特教授得到了美国国家科学基金会理论和计算化学项目的资助，以研究各种化合物的固态化学。特别是，得到支持的研究解决了结构化学四个重要领域的问题，虽然有大量的实验数据，但对这些数据的化学理解非常有限。正在研究的四个领域涉及：(1)非化学计量材料；(2)不同配位的晶体结构的稳定性；(3)过渡金属离子的氧化态；(4)锌的相。使用的方法包括精确的LMTO和LAPW能带结构计算，然后是更近似的紧束缚Tb计算。精确的LMTO和LAPW结果正与一组Tb参数进行拟合，以便能够在化学家的轨道观点和固体物理学家的能带结构结果之间建立最大限度的联系。在某种程度上，这项资助所支持的工作的一个重要且在某种程度上是独特的特点是，精确的能带结构方法与更接近但在概念上有价值的紧束缚方法结合使用。这种结合能够提供真正的化学洞察力，这种洞察力可以指导理解并提供预测能力。计算机硬件和程序的巨大进步使得为这项拨款下研究的问题生成准确的数字变得越来越容易。得到支持的工作正在解决的挑战在于理解准确数字的化学和物理意义。

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.