Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies

• Main Authors: Gan, Chee Kwan, Liu, Yun, Sum, Tze Chien, Hippalgaonkar, Kedar
• Other Authors: School of Physical and Mathematical Sciences
• Format: Article
• Language: English
• Published: 2021
• Subjects: Physics - Materials Science; Phonons; Symmetries
• Online Access: https://hdl.handle.net/10356/152301
• Institution: Nanyang Technological University

Small displacement methods have been successfully used to calculate the lattice dynamical properties of crystals. It involves displacing atoms by a small amount in order to calculate the induced forces on all atoms in a supercell for the computation of force constants. Even though these methods are...