Predicting the structural, electronic and magnetic properties of few atomic-layer polar perovskite.
Phys Chem Chem Phys
; 23(9): 5578-5582, 2021 Mar 11.
Article
em En
| MEDLINE
| ID: mdl-33655285
ABSTRACT
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides based on polar perovskite KTaO3. Their properties vary greatly with the number of ALs (nAL) and the stoichiometric ratio. In the few-AL limit (nAL ≤ 14), the even AL (EL) systems with the chemical formula (KTaO3)n are semiconductors, while the odd AL (OL) systems with the formula Kn+1TanO3n+1 or KnTan+1O3n+2 are half-metal except for the unique KTa2O5 case which is a semiconductor due to the large Peierls distortions. After reaching a certain critical thickness (nAL > 14), the EL systems show ferromagnetic surface states, while ferromagnetism disappears in the OL systems. These predictions from fundamental complexity of polar perovskite when approaching the two-dimensional (2D) limit may be helpful for interpreting experimental observations later.
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MEDLINE
Tipo de estudo:
Prognostic_studies
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Risk_factors_studies
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article