First-principles study for vacancy-induced magnetism in nonmagnetic ferroelectric BaTiO3

Literature Information

Publication Date 2009-09-22
DOI 10.1039/B908058A
Impact Factor 3.676
Authors

D. Cao, W. Y. Hu


View Original

Abstract

The possibilities of vacancy-induced magnetism in perovskite BaTiO3 are investigated by first-principles calculations. Calculated results show that both titanium and oxygen vacancies could induce magnetism, but the barium vacancy did not induce magnetism. New and interesting magnetic properties of half-metallic magnetism are found in BaTiO3 induced by the Ti-vacancy. Based on the density of states and the spin charge density distribution of BaTiO3, we discuss the different origins of magnetism induced by the partial spin-polarized O 2p states around Ti vacancies and the partially filled d-states Ti around the oxygen vacancies. The discrepancy between the magnetic moments in the cubic phase and the tetragonal phase is due to anisotropic spin polarization induced by structure distortions. Our calculations would enable exploring magneto-electric coupling in nonmagnetic ferroelectric oxides.

Related Literature

Anisotropic longitudinal electronic relaxation affects DNP at cryogenic temperatures

H. Vezin, J. G. Kempf

2017-06-09 Paper

DOI: 10.1039/C7CP03242K

Method to determine radiative and non-radiative defects applied to AgInS2–ZnS luminescent nanocrystals

G. Le Blevennec, F. Chandezon

2016-12-22 Paper

DOI: 10.1039/C6CP06509K

Tuning the solution organization of cationic polymers through interactions with bovine serum albumin

Aristeidis Papagiannopoulos, Eleni Vlassi, Stergios Pispas, Charl J. Jafta

2017-06-20 Paper

DOI: 10.1039/C7CP02704D

Photoelectrical properties of CdS/CdSe core/shell QDs modified anatase TiO2 nanowires and their application for solar cells

Qingqing Qiu, Ping Wang, Lingling Xu, Yanhong Lin, Tengfeng Xie

2017-05-23 Paper

DOI: 10.1039/C7CP02358H

Multi-functionalized herringbone carbon nanofiber for anodes of lithium ion batteries

Min-Young Cho, Kwang-Bum Kim, Han Gi Jeong, Joong Tark Han, Kwang Chul Roh

2017-06-28 Paper

DOI: 10.1039/C7CP03246C

Effects of sodium cationization versus protonation on the conformations and N-glycosidic bond stabilities of sodium cationized Urd and dUrd: solution conformation of [Urd+Na]+ is preserved upon ESI

Y. Zhu, H. A. Roy, N. A. Cunningham, S. F. Strobehn, J. Gao, M. U. Munshi, G. Berden, J. Oomens, M. T. Rodgers

2017-06-19 Paper

DOI: 10.1039/C7CP02377D

Lifshitz phase: the microscopic structure of aqueous and ethanol mixtures of 1,n-diols

Aurélien Perera

2017-05-11 Paper

DOI: 10.1039/C7CP01949A

Resonances in low-energy electron scattering from para-benzoquinone

Jimena D. Gorfinkiel

2017-06-26 Paper

DOI: 10.1039/C7CP02916K

You might also like

Compound Q&A

What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?

Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...

10094-36-7Ethyl 3-cyclohexylpr...
Compound Q&A

How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?

Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...

34783-31-82-(Hydroxymethyl)-5-...
Compound Q&A

How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?

Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...

858-46-82,4,6-Tris(pentafluo...
Compound Q&A

What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?

When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...

56787-36-1Chloroac-nle-oh
Compound Q&A

What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?

Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...

752244-05-6Ethyl 6-phenylimidaz...
Compound Q&A

Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?

Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...

55095-15-3alpha-(2-Bromophenyl...
Compound Q&A

How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?

Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...

139585-48-12-Chloro-5-methoxypy...
Compound Q&A

What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?

1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...

5044-27-91-(4-Methoxyphenyl)-...
Compound Q&A

Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?

There are alternative reagents and compounds that can be used in the synthesis o...

903131-45-33-Bromo-5-(N-Boc)ami...
Compound Q&A

What is Tungsten(IV) oxide (CAS: 12036-22-5)?

Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...

12036-22-5Tungsten(IV) oxide

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.