Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies

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...

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Bibliographic Details
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:
Online Access:https://hdl.handle.net/10356/152301
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Institution: Nanyang Technological University
Language: English
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