2026年12月9日 野本 拓也 氏: First-Principles Prediction of Complex Magnetic Structures

First-Principles Prediction of Complex Magnetic Structures

野本 拓也 氏
Takuya Nomoto
東京都立大学

The arrangement of magnetic moments, or magnetic structure, plays a central role in determining the properties of magnetic materials. Predicting magnetic structures from first principles is therefore important for understanding magnetism and discovering new functional materials. However, the diversity of possible configurations and the competition among them make systematic prediction challenging. In this colloquium, I will discuss two complementary approaches to this problem. The first searches for stable magnetic structures directly using spin density functional theory. The second estimates interactions between classical spins from first-principles electronic structure calculations and determines magnetic order using the resulting spin models. I will introduce the basic ideas and recent developments of each approach, together with applications to magnetic materials. I will also discuss their respective strengths and limitations, including their applicability to complex and long-period magnetic structures.