First-principles prediction of a two dimensional electron gas at the BiFeO 3/SrTiO 3 interface

Zhen Zhang; Ping Wu; Lang Chen; Junling Wang

doi:10.1063/1.3624457

First-principles prediction of a two dimensional electron gas at the BiFeO ₃/SrTiO ₃ interface

Zhen Zhang
, Ping Wu
, Lang Chen
, Junling Wang

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

34 Citations (Scopus)

Abstract

The structural and electronic properties of the BiFeO ₃(BFO)/ SrTiO ₃(STO) heterostructure are studied using supercell approach by ab-initio density functional theory calculations. Our calculations indicate that a two-dimensional electron gas (2DEG) exists at the n-type (BiO) ⁺ and (TiO ₂) ⁰ interface, due to the fact that electronic reconstruction is expected to avoid the polar catastrophe. Moreover, the large polarization discontinuity between the paraelectric SrTiO ₃ and ferroelectric BiFeO ₃ brings about distinguishable 2DEG behaviors to the n-type BiO/TiO ₂ interfaces, due to the asymmetric screening charge. © 2011 American Institute of Physics.

Original language	English
Article number	062902
Journal	Applied Physics Letters
Volume	99
Issue number	6
DOIs	https://doi.org/10.1063/1.3624457
Publication status	Published - 8 Aug 2011
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

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title = "First-principles prediction of a two dimensional electron gas at the BiFeO 3/SrTiO 3 interface",

abstract = "The structural and electronic properties of the BiFeO 3(BFO)/ SrTiO 3(STO) heterostructure are studied using supercell approach by ab-initio density functional theory calculations. Our calculations indicate that a two-dimensional electron gas (2DEG) exists at the n-type (BiO) + and (TiO 2) 0 interface, due to the fact that electronic reconstruction is expected to avoid the polar catastrophe. Moreover, the large polarization discontinuity between the paraelectric SrTiO 3 and ferroelectric BiFeO 3 brings about distinguishable 2DEG behaviors to the n-type BiO/TiO 2 interfaces, due to the asymmetric screening charge. {\textcopyright} 2011 American Institute of Physics.",

author = "Zhen Zhang and Ping Wu and Lang Chen and Junling Wang",

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T1 - First-principles prediction of a two dimensional electron gas at the BiFeO 3/SrTiO 3 interface

AU - Zhang, Zhen

AU - Wu, Ping

AU - Chen, Lang

AU - Wang, Junling

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2011/8/8

Y1 - 2011/8/8

N2 - The structural and electronic properties of the BiFeO 3(BFO)/ SrTiO 3(STO) heterostructure are studied using supercell approach by ab-initio density functional theory calculations. Our calculations indicate that a two-dimensional electron gas (2DEG) exists at the n-type (BiO) + and (TiO 2) 0 interface, due to the fact that electronic reconstruction is expected to avoid the polar catastrophe. Moreover, the large polarization discontinuity between the paraelectric SrTiO 3 and ferroelectric BiFeO 3 brings about distinguishable 2DEG behaviors to the n-type BiO/TiO 2 interfaces, due to the asymmetric screening charge. © 2011 American Institute of Physics.

AB - The structural and electronic properties of the BiFeO 3(BFO)/ SrTiO 3(STO) heterostructure are studied using supercell approach by ab-initio density functional theory calculations. Our calculations indicate that a two-dimensional electron gas (2DEG) exists at the n-type (BiO) + and (TiO 2) 0 interface, due to the fact that electronic reconstruction is expected to avoid the polar catastrophe. Moreover, the large polarization discontinuity between the paraelectric SrTiO 3 and ferroelectric BiFeO 3 brings about distinguishable 2DEG behaviors to the n-type BiO/TiO 2 interfaces, due to the asymmetric screening charge. © 2011 American Institute of Physics.

UR - https://www.scopus.com/pages/publications/84860415068

UR - https://www.scopus.com/pages/publications/84860415068#tab=impact

U2 - 10.1063/1.3624457

DO - 10.1063/1.3624457

M3 - RGC 21 - Publication in refereed journal

SN - 0003-6951

VL - 99

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 6

M1 - 062902

ER -