Materials Science and Technology Division
Oak Ridge National Laboratory

报告摘要 
The ability to perform large scale first-principles calculations is increasingly enabling the study of the magnetic properties of complex materials without the need to make de novo assumptions. In this presentation I will discuss recent developments that enable the study of both ground state and finite temperature magnetic properties of inhomogeneous systems such as disordered alloys and nano-structures. Our approach is based on multiple scattering Green's function methods for performing large scale electronic structure calculations and the notion of constrained local moments, together with constrained density functional theory, to describe general non-equilibrium magnetic states. Using these methods, I will present some of our recent first-principles spin-dynamics studies of disordered alloys and bulk and surface nano-structures. In addition, I will show how these methods can be combined with the Wang-Landau Monte Carlo algorithm and state of the art high performance computers to allow a fully ab initio description of finite temperature magnetic phase transitions. 

报告人简介 
Dr G. Malcolm Stocks is a Corporate Fellow and a Group Leader of the  Materials Theory Group in Oak Ridge National Laboratory, USA. His major research activities are in development and application of first  principles electronic structure methods (particularly those based on  multiple scattering Green's function methods), the theory of  magnetism, alloy theory, semiconductor-oxide interfaces, and the application of parallel algorithms and computers to extend the size and complexity of systems amenable to treatment by first principles methods. His current research is focused on the theory of equilibrium and non-equilibrium properties of inhomogeneous itinerant magnets, magnetic nano-structures, the development of massively parallel methods for performing large scale first principles (LDA) calculations [in particular the order-N Locally Selfconsistent Multiple Scattering (LSMS) method] and their application to problems in magnetism, disordered alloys, and bulk amorphous metals. Other interests include the first principles theory of the electronic structure and energetics of substitutionally disordered systems [in particular the Korringa-Kohn-Rostoker Coherent-Potential Approximation (KKR_CPA) method], ordering mechanisms in alloys, and alloy phase stability.

联 系 人：2009年中关村论坛主持人　　曹则贤研究员（82649136）