Prediction and characterization of the structures and properties of new technologically important materials using advanced condensed-matter theoretical methods

该研究计划的目标是计算探索晶体固体的新结构和超导状态，并为基于同步加速器的材料科学研究开发新的理论方法。超导体是一种材料，当充分冷却时，可以无电阻地导电。这些材料可以对现代工业产生深远的影响。我们将使用最先进的计算技术来寻找固体材料的新结构，这些结构在高压下既稳定又超导，并探索在正常条件下恢复这些新相的方法。为此，我们将开发一种新的结构预测理论方法，仅从其化学成分准确确定压力下形成的材料的新的和实际可实现的几何形状。我们还将实施新的理论方法来精确模拟X射线吸收光谱（XAS），这是加拿大国家同步加速器设施加拿大光源（CLS）使用的最重要的技术之一-CLS约60%的光束线采用XAS。该技术探测材料的局部原子结构，即，能够识别原子及其位置，这在许多科学领域中是必不可少的，包括生物学、化学、物理学、冶金学和材料科学。 这项研究计划是一个广泛的材料科学计划的一部分，目前正在由萨斯喀彻温大学和CLS联合开发。CLS内部理论XAS能力的发展将大大扩展加拿大研究人员可以研究的材料范围。该计划中开发的新方法套件将确保我们在材料科学研究中保持领先地位。该计划的结果将促进对极端条件下材料的结构，电子特性和潜在超导性的理解，这将导致新超导和其他材料的合理设计，以用于潜在的高科技应用。

The goal of this research program is to computationally explore for novel structures and superconducting states of crystalline solids, and to develop new theoretical methods for synchrotron-based material science studies. Superconductors are a type of material, that when cooled sufficiently, can conduct electricity without resistance. These materials can have a profound impact on modern industry. We will use state-of-the-art computational techniques to search for new structures of solid materials, that are both stable and superconducting under high pressure, and explore for ways to recover these new phases under normal conditions. To this end, we will develop a new theoretical method for structural prediction, to accurately determine new and practically achievable geometries of materials formed under pressure, from only its chemical composition. We will also implement new theoretical methods for an accurate simulation of X-ray absorption spectroscopy (XAS), one of the most important techniques used at Canada's national synchrotron facility, the Canadian Light Source (CLS) - approximately 60% of the beamlines at the CLS employ XAS. This technique probes the local atomic structure of materials, i.e., enables the identification of atoms and their locations, which is essential in many scientific fields including biology, chemistry, geophysics, metallurgy, and materials science. This research program is part of a broad material science program now being developed jointly by the University of Saskatchewan and the CLS. The development of an in-house theoretical XAS capability at the CLS will greatly extend the range of materials that can be studied by researchers in Canada. The new suite of methods developed in this program will insure that we maintain a leading role in material science research. The results of this program will advance the understanding of structures, electronic properties, and potential superconductivity of materials under extreme conditions, which will lead toward the rational design of new superconducting and other materials for potential high technology applications.