Simulation of lattice properties of SnSe based on Ab initio calculations and machine learning

A machine learning algorithm is used to propose three possible model phonon densities of states for a perspective thermoelectric material SnSe. Based on this and on the energy of the ground state calculated from the first principles, we develop a thermodynamic model of SnSe. The model is used to sim...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Filanovich, A. N., Povzner, A. A.
Format:	Tagungsbericht
Sprache:	eng
Schlagworte:	Algorithms Anharmonicity Bulk modulus First principles Machine learning Phonons Thermal expansion Thermodynamic models Thermoelectric materials
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!