Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

This work demonstrates a direct density functional description of the finite-temperature thermodynamic properties of solids exhibiting phase transitions through positional and spin symmetry breaking degrees of freedom. A classic example addressed here is the rare-earth (R) nickelates RNiO3 where the...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Materials today physics 2022-10, Vol.27 (C), p.100805, Article 100805
Hauptverfasser:	Du, J.L., Malyi, O.I., Shang, S.-L., Wang, Y., Zhao, X.-G., Liu, F., Zunger, A., Liu, Z.-K.
Format:	Artikel
Sprache:	eng
Schlagworte:	MATERIALS SCIENCE Physics
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!