Tuning Einstein Oscillator Frequencies of Cation Rattlers: A Molecular Dynamics Study of the Lattice Thermal Conductivity of CsPbBr3
Authors:
Open Access
- 16 January 2024
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry C
- Vol. 128 (3) , 1341-1349
Abstract
No abstract availableAll Related Versions
This publication has 65 references indexed in Scilit:
- Phonon engineering through crystal chemistryJournal of Materials Chemistry, 2011
- Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystalsPhysical Review B, 2009
- Avoided crossing of rattler modes in thermoelectric materialsNature Materials, 2008
- Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutteruditesNature Materials, 2008
- Accurate sampling using Langevin dynamicsPhysical Review E, 2007
- Generalized Neural-Network Representation of High-Dimensional Potential-Energy SurfacesPhysical Review Letters, 2007
- Einstein Oscillators in Thallium Filled Antimony SkutteruditesPhysical Review Letters, 2003
- Theoretical Study of the Lattice Thermal Conductivity in Ge Framework SemiconductorsPhysical Review Letters, 2001
- Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis setPhysical Review B, 1996
- Ab initiomolecular dynamics for liquid metalsPhysical Review B, 1993