Events The 2nd International Online Conference on Crystals

Event submissions

Published

10.3390/IOCC_2020-07329

This submission belongs to the session B. Crystalline Materials of the event The 2nd International Online Conference on Crystals

Published date

06 Nov, 2020

Citation

Kamil Tokar, Mariana Derzsi, Wojciech Grochala, Thermodynamic stability, phonon anharmonicity and electronic response of antiferromagnetic and charge-transfer polymorphs of AgF<sub>2</sub> from ab<em>-initio</em>, in Proceedings of The 2nd International Online Conference on Crystals, 10 November–20 November 2020, MDPI: Basel, Switzerland, doi: 10.3390/IOCC_2020-07329

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Thermodynamic stability, phonon anharmonicity and electronic response of antiferromagnetic and charge-transfer polymorphs of AgF2 from ab-initio

Kamil Tokar ^1,2

Mariana Derzsi ^3,4

Wojciech Grochala ⁴

1. Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava Slovak University of Technology in Bratislava, 917 24 Trnava, Slovakia

2. Institute of Physics, Slovak Academy of Sciences, 845 11 Bratislava, Slovakia

3. 1 Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava Slovak University of Technology in Bratislava, 917 24 Trnava, Slovakia

4. Center of New Technologies, University of Warsaw, 02089 Warsaw, Poland

Abstract

Keywords

silver fluorides

DFT

electronic structure

mixed-valence

phonons

phase relations