Ferroelectric materials studied with linear scaling DFT

使用线性缩放 DFT 研究铁电材料

• 批准号: 1821836
• 金额: --
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2016
• 资助国家: 英国
• 起止时间: 2016 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-1821836
• 关键词: Ferroelectric; materials; studied; linear; scaling

Ferroelectric materials are of great importance in various areas of information technology, and novel structures and properties are needed to enable advances. In this field, a detailed atomistic understanding of complex structures such as domain walls and graded compositions would be of enormous value. We will apply and develop linear scaling DFT (density functional theory) to enable calculations of first principles accuracy on structures with tens or hundreds of thousands of atoms, giving new insight into the properties of complex nano-structured ferroelectric systems.

铁电材料在信息技术的各个领域中具有重要意义，并且需要新颖的结构和性能来实现进步。在这一领域，详细的原子理解复杂的结构，如畴壁和梯度成分将是巨大的价值。我们将应用和发展线性标度DFT（密度泛函理论），以实现对具有数万或数十万个原子的结构的第一原理准确性的计算，从而对复杂纳米结构铁电系统的性质提供新的见解。

项目成果

Highly accurate local basis sets for large-scale DFT calculations in conquest

用于征服中大规模 DFT 计算的高精度局部基组

• DOI: 10.7567/1347-4065/ab45af
• 发表时间: 2019
• 期刊: Japanese Journal of Applied Physics
• 影响因子: 1.5
• 作者: Bowler D