Computational modelling of interacting electrons in inhomogeneous environments

现代技术-电脑、手机、医疗设备-之所以成为可能，是因为几十年来人们一直在努力制造更小、更快的电子设备。 这种计算能力随时间的指数增长被称为摩尔定律。 当我们开始碰到摩尔定律的基本限制时，人们对扩大纳米电子器件的能力的兴趣正在增长。 例如，在过去的十年中，我们看到了大量的铁电和磁性材料的基础研究，这些材料有朝一日可能会被纳入新的高速存储设备中。 为此，研究正在从传统的半导体转向新的材料家族。 我的工作重点是过渡金属氧化物。 过渡金属氧化物有很大的潜力，因为它们具有许多传统半导体所没有的性质-超导性、磁性、铁电性和其他性质。 目前，需要回答的问题是非常基本的：我们能否从自然的基本规律出发，理解这些材料的行为？ 事实证明，许多过渡金属氧化物在有限的几何形状（例如，纳米器件）中具有与大样品不同的物理性质。 我们能理解为什么吗？ 在我的研究中，我构建计算机模型，基于物理学的基本定律，模拟各种过渡金属氧化物的电子特性。 通过这些模型，我希望解释简单氧化物结构（界面和异质结构）的物理特性，并理解杂质和缺陷所起的微妙作用。

Modern technology---computers, cell phones, medical equipment---is possible because of a decades-long push towards making smaller and faster electronic devices. This exponential growth of computing power over time is known as Moore's law. As we begin to bump up against fundamental limits to Moore's law, interest is growing in broadening the capabilities of nano-electronic devices. For example, the past decade has seen significant amounts of basic research devoted to ferroelectric and magnetic materials that might, one day, be incorporated into new high-speed memory devices. To this end, research is moving away from traditional semiconductors into new families of materials. My work focuses on transition metal oxides. Transition metal oxides hold a lot of potential because they can have many properties---superconductivity, magnetism, ferroelectricity, and others---that are not found in conventional semiconductors. At present, the questions that need to be answered are very basic: can we understand, in terms of the fundamental laws of nature, how these materials behave? It turns out that many transition metal oxides have different physical properties in confined geometries (for example, nanodevices) than they do in large samples. Can we understand why? In my research, I construct computer models, based on fundamental laws of physics, to simulate the electronic properties of various transition metal oxides. With these models, I hope to explain the physical properties of simple oxide structures (interfaces and heterostructures), and to understand the subtle role played by impurities and defects.