Density Functional Studies of Solids and Surfaces

这个更新的补助金是为继续工作的密度泛函 高温电子结构计算 超导体 经过近四年的紧张研究， 高温超导体的发现， 仍然没有明确的证据表明该机制是负责 它们的高转变温度。 鉴于最近 实验和理论研究，第一原理理论 计算将在电子-晶格耦合上进行 为了评估这种相互作用在高 高温超导体 在这些新材料中 电子-晶格耦合可能由于存在 结构不稳定性，类似于那些发现在更多的 具有相关晶体结构的常规材料。 因此，将对这种不稳定性进行调查。 计算技术将加速这些计算- 还将探索密集计算。

This renewal grant is for continuing work on density functional calculations of the electronic structure of high temperature superconductors. After nearly four years of intense study since the discovery of the high temperature superconductors, there is still no clear evidence of the mechanism that is responsible for their high transition temperatures. In light of recent experimental and theoretical studies, first principles theoretical calculations will be carried out on the electron-lattice coupling in order to assess the role played by this interaction in the high temperature superconductors. In these new materials unusual electron-lattice coupling may arise due to the presence of structural instabilities that are similar to those found in more conventional materials with related crystal structures. Investigation of such instabilities will therefore be undertaken. Computational techniques which will speed up these computationally- intensive calculations will also be explored.