Identification of hydrogen defects in SrTiO3 by first-principles local vibration mode calculations

T-Thienprasert, Jiraroj; Fongkaew, Ittipon; Singh, D. J.; Du, M.-H.; Limpijumnong, Sukit

doi:10.1103/PhysRevB.85.125205

Title: Identification of hydrogen defects in SrTiO₃ by first-principles local vibration mode calculations

Authors:: T-Thienprasert, Jiraroj; Fongkaew, Ittipon; Singh, D. J.; Du, M.-H.; Limpijumnong, Sukit

Publication Date:: Mon Mar 26 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098575

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 85 Journal Issue: 12; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    T-Thienprasert, Jiraroj, Fongkaew, Ittipon, Singh, D. J., Du, M.-H., and Limpijumnong, Sukit. Identification of hydrogen defects in SrTiO3 by first-principles local vibration mode calculations.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.85.125205.

Copy to clipboard


                    T-Thienprasert, Jiraroj, Fongkaew, Ittipon, Singh, D. J., Du, M.-H., & Limpijumnong, Sukit. Identification of hydrogen defects in SrTiO3 by first-principles local vibration mode calculations.  United States.  https://doi.org/10.1103/PhysRevB.85.125205

Copy to clipboard


                    T-Thienprasert, Jiraroj, Fongkaew, Ittipon, Singh, D. J., Du, M.-H., and Limpijumnong, Sukit. Mon .  
"Identification of hydrogen defects in SrTiO3 by first-principles local vibration mode calculations".  United States.  https://doi.org/10.1103/PhysRevB.85.125205.

Copy to clipboard


                    
@article{osti_1098575,

  title        = {Identification of hydrogen defects in SrTiO3 by first-principles local vibration mode calculations},

  author       = {T-Thienprasert, Jiraroj and Fongkaew, Ittipon and Singh, D. J. and Du, M.-H. and Limpijumnong, Sukit},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.85.125205},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 12,

  volume       = 85,

  place        = {United States},

  year         = {Mon Mar 26 00:00:00 EDT 2012},

  month        = {Mon Mar 26 00:00:00 EDT 2012}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.85.125205

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 19 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

Van de Walle, Chris G.; Neugebauer, Jörg
Journal of Applied Physics, Vol. 95, Issue 8
DOI: 10.1063/1.1682673

X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate
journal, July 1964

Lytle, Farrel W.
Journal of Applied Physics, Vol. 35, Issue 7
DOI: 10.1063/1.1702820

Epitaxial ordering of oxide superconductor thin films on (100) SrTiO ₃ prepared by pulsed laser evaporation
journal, September 1987

Wu, X. D.; Dijkkamp, D.; Ogale, S. B.
Applied Physics Letters, Vol. 51, Issue 11
DOI: 10.1063/1.98837

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

The effect of heat treatment on the SrTiO ₃ thin films prepared by radio frequency magnetron sputtering
journal, October 1992

Nam, Seung‐Hee; Kim, Ho‐Gi
Journal of Applied Physics, Vol. 72, Issue 7
DOI: 10.1063/1.351490

Anionic and Hidden Hydrogen in ZnO
journal, March 2011

Du, Mao-Hua; Biswas, Koushik
Physical Review Letters, Vol. 106, Issue 11
DOI: 10.1103/PhysRevLett.106.115502

Infrared absorption of hydrogen-related defects in strontium titanate
journal, March 2011

Tarun, M. C.; McCluskey, M. D.
Journal of Applied Physics, Vol. 109, Issue 6
DOI: 10.1063/1.3561867

Forces in Molecules
journal, August 1939

Feynman, R. P.
Physical Review, Vol. 56, Issue 4
DOI: 10.1103/PhysRev.56.340

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
journal, October 1994

Kresse, G.; Hafner, J.
Journal of Physics: Condensed Matter, Vol. 6, Issue 40
DOI: 10.1088/0953-8984/6/40/015

Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO
journal, April 2005

Limpijumnong, Sukit; Zhang, S. B.
Applied Physics Letters, Vol. 86, Issue 15
DOI: 10.1063/1.1900935

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Optimization methods for finding minimum energy paths
journal, April 2008

Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme
The Journal of Chemical Physics, Vol. 128, Issue 13
DOI: 10.1063/1.2841941

Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3: Density-functional calculation
journal, October 2010

Iwazaki, Yoshiki; Suzuki, Toshimasa; Tsuneyuki, Shinji
Journal of Applied Physics, Vol. 108, Issue 8
DOI: 10.1063/1.3483243

Hydrogen as a Cause of Doping in Zinc Oxide
journal, July 2000

Van de Walle, Chris G.
Physical Review Letters, Vol. 85, Issue 5
DOI: 10.1103/PhysRevLett.85.1012

Site identification of protons in ${SrTiO}_{3}$ : Mechanism for large protonic conduction
journal, December 1996

Sata, N.; Hiramoto, K.; Ishigame, M.
Physical Review B, Vol. 54, Issue 22
DOI: 10.1103/PhysRevB.54.15795

Density-functional calculations of prefactors and activation energies for H diffusion in $Ba Zr O_{3}$
journal, September 2007

Sundell, Per G.; Björketun, Mårten E.; Wahnström, Göran
Physical Review B, Vol. 76, Issue 9
DOI: 10.1103/PhysRevB.76.094301

Study of electrical properties of pulsed excimer laser deposited strontium titanate films
journal, March 1994

Rao, G. Mohan; Krupanidhi, S. B.
Journal of Applied Physics, Vol. 75, Issue 5
DOI: 10.1063/1.356235

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Ohtomo, A.; Hwang, H. Y.
Nature, Vol. 427, Issue 6973
DOI: 10.1038/nature02308

Optical clarity and waveguide performance of thin film perovskites on MgO
journal, September 1994

Walker, F. J.; McKee, R. A.; Yen, Huan‐wun
Applied Physics Letters, Vol. 65, Issue 12
DOI: 10.1063/1.112023

Local symmetry of hydrogen in cubic and tetragonal ${SrTiO}_{3}$ and ${KTaO}_{3}$ :Li determined by polarized Raman scattering
journal, May 1992

Klauer, S.; Wöhlecke, M.
Physical Review Letters, Vol. 68, Issue 21
DOI: 10.1103/PhysRevLett.68.3212

Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995

Mills, Gregory; Jónsson, Hannes; Schenter, Gregory K.
Surface Science, Vol. 324, Issue 2-3
DOI: 10.1016/0039-6028(94)00731-4

Hydrogen donors in ${SnO}_{2}$ studied by infrared spectroscopy and first-principles calculations
journal, November 2010

Hlaing Oo, W. M.; Tabatabaei, S.; McCluskey, M. D.
Physical Review B, Vol. 82, Issue 19
DOI: 10.1103/PhysRevB.82.193201

O-D and O-H stretching vibrations in monodomain SrTiO ₃
journal, January 1980

Kapphan, S.; Koppitz, J.; Weber, G.
Ferroelectrics, Vol. 25, Issue 1
DOI: 10.1080/00150198008207076

Spectroscopy of the O-H and O-D stretching vibrations in ${SrTiO}_{3}$ under applied electric field and uniaxial stress
journal, December 1986

Weber, G.; Kapphan, S.; Wöhlecke, M.
Physical Review B, Vol. 34, Issue 12
DOI: 10.1103/PhysRevB.34.8406

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
DOI: 10.1063/1.1329672

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Henkelman, Graeme; Jónsson, Hannes
The Journal of Chemical Physics, Vol. 113, Issue 22
DOI: 10.1063/1.1323224

Hydrogen in ZnO revisited: Bond center versus antibonding site
journal, September 2008

Li, Xian-Bin; Limpijumnong, Sukit; Tian, Wei Quan
Physical Review B, Vol. 78, Issue 11
DOI: 10.1103/PhysRevB.78.113203

High-resolution infrared spectroscopy of hydrogen impurities in strontium titanate
journal, April 1987

Houde, D.; Lépine, Y.; Pépin, C.
Physical Review B, Vol. 35, Issue 10
DOI: 10.1103/PhysRevB.35.4948

Ultraviolet fast-response photoelectric effect in tilted orientation SrTiO3 single crystals
journal, October 2006

Zhao, Kun; Jin, Kui-juan; Huang, Yanhong
Applied Physics Letters, Vol. 89, Issue 17
DOI: 10.1063/1.2367658

Hydrogen-related defects in ZnO studied by infrared absorption spectroscopy
journal, October 2002

Lavrov, E. V.; Weber, J.; Börrnert, F.
Physical Review B, Vol. 66, Issue 16
DOI: 10.1103/PhysRevB.66.165205

Similar Records in DOE PAGES and OSTI.GOV collections:

Identification of hydrogen defects in SrTiO3 by first principles local vibrational mode calculations

Journal Article T-Thienprasert, J ; Fongkaew, Ittipon ; Singh, David J ; ... - Physical Review B

For over three decades, the infrared spectroscopy peaks of around 3500 cm{sup -1} observed in hydrogen-doped SrTiO{sub 3} samples have been assigned to an interstitial hydrogen (H{sub i}) attached to a lattice oxygen with two possible configuration models: the octahedral edge (OE) and the cubic face (CF) models. Based on our first-principles calculations of H{sub i} around O, both OE and CF configurations are not energetically stable. Starting from either configuration, the H{sub i} would spontaneously relax into an off axis (OA) site; lowering the energy by 0.25 eV or more. The calculated vibrational frequency of 2745 cm{sup -1} formore »« less
https://doi.org/10.1103/PhysRevB.85.125205
Anomalous vibrational modes in few layer WTe₂ revealed by polarized Raman scattering and first-principles calculations

Journal Article Cao, Yan ; Sheremetyeva, Natalya ; Liang, Liangbo ; ... - 2D Materials

When layered transition-metal dichalcogenides (TMDs) are scaled down from a three- to a two-dimensional geometry, electronic and structural transitions occur, leading to the emergence of properties not usually found in the bulk. Here, we report a systematic Raman study of exfoliated semi-metallic WTe₂ flakes with thickness ranging from few layers down to a single layer. A dramatic change in the Raman spectra occurs between the monolayer and few-layer WTe₂ as a vibrational mode centered at ~86.9 cm^-1 in the monolayer splits into two active modes at 82.9 and 89.6 cm^-1 in the bilayer. Davydov splitting of these two modes ismore »« less
Cited by 24
https://doi.org/10.1088/2053-1583/aa7f5a

Full Text Available
First-principle calculation and assignment for vibrational spectra of Ba(Mg{sub 1/3}Nb{sub 2/3})O{sub 3} microwave dielectric ceramic

Journal Article Diao, Chuan-Ling ; State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871 ; Wang, Chun-Hai ; ... - Journal of Applied Physics

1:2 B-site cation ordered Ba(Mg{sub 1/3}Nb{sub 2/3})O{sub 3} ceramic was synthesized using conventional solid-state reaction at 1600 °C for 12 h. The structure parameters were obtained through Rietveld refinement of X-ray diffraction data. The Raman peak frequencies were obtained by Lorenz fitting on Raman spectrum. Four-parameter semiquantum model was used to fit the infrared (IR) reflectivity spectrum, and the fitted parameters were used to calculate the dielectric permittivity ε and dielectric loss tanδ. A total of 9 active Raman and 16 active IR modes were obtained using first-principle calculations based on density functional theory with local density approximation. All of the vibrationalmore »« less
https://doi.org/10.1063/1.4868226
Vibrational and electron-phonon coupling properties of $$β$$-Ga₂O₃ from first-principles calculations: Impact on the mobility and breakdown field

Journal Article Mengle, K. A. ; Kioupakis, E. - AIP Advances

The wide band gap semiconductormore »« less
Cited by 31
https://doi.org/10.1063/1.5055238

Full Text Available
First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn ₃ P ₂

Journal Article Yuan, Zhenkun ; Xiong, Yihuang ; Hautier, Geoffroy - Journal of Materials Chemistry. A

The shallow V _Zn acceptors are proposed as the source for p-type doping in the Zn ₃ P ₂ solar absorber. Not only V _Zn but also deep-level defects P _Zn and P _i have increased concentrations in non-stoichiometric, P-rich Zn ₃ P ₂ .
https://doi.org/10.1039/D3TA03697A

Similar Records

Title: Identification of hydrogen defects in SrTiO3 by first-principles local vibration mode calculations

Citation Formats

First-principles calculations for defects and impurities: Applications to III-nitrides journal, April 2004

X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate journal, July 1964

Epitaxial ordering of oxide superconductor thin films on (100) SrTiO 3 prepared by pulsed laser evaporation journal, September 1987

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

The effect of heat treatment on the SrTiO 3 thin films prepared by radio frequency magnetron sputtering journal, October 1992

Anionic and Hidden Hydrogen in ZnO journal, March 2011

Infrared absorption of hydrogen-related defects in strontium titanate journal, March 2011

Forces in Molecules journal, August 1939

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements journal, October 1994

Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO journal, April 2005

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Optimization methods for finding minimum energy paths journal, April 2008

Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3: Density-functional calculation journal, October 2010

Hydrogen as a Cause of Doping in Zinc Oxide journal, July 2000

Site identification of protons in SrTiO 3 : Mechanism for large protonic conduction journal, December 1996

Density-functional calculations of prefactors and activation energies for H diffusion in Ba Zr O 3 journal, September 2007

Study of electrical properties of pulsed excimer laser deposited strontium titanate films journal, March 1994

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface journal, January 2004

Optical clarity and waveguide performance of thin film perovskites on MgO journal, September 1994

Local symmetry of hydrogen in cubic and tetragonal SrTiO 3 and KTaO 3 :Li determined by polarized Raman scattering journal, May 1992

Reversible work transition state theory: application to dissociative adsorption of hydrogen journal, February 1995

Hydrogen donors in SnO 2 studied by infrared spectroscopy and first-principles calculations journal, November 2010

O-D and O-H stretching vibrations in monodomain SrTiO 3 journal, January 1980

Spectroscopy of the O-H and O-D stretching vibrations in SrTiO 3 under applied electric field and uniaxial stress journal, December 1986

A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal, December 2000

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points journal, December 2000

Hydrogen in ZnO revisited: Bond center versus antibonding site journal, September 2008

High-resolution infrared spectroscopy of hydrogen impurities in strontium titanate journal, April 1987

Ultraviolet fast-response photoelectric effect in tilted orientation SrTiO3 single crystals journal, October 2006

Hydrogen-related defects in ZnO studied by infrared absorption spectroscopy journal, October 2002

Title: Identification of hydrogen defects in SrTiO₃ by first-principles local vibration mode calculations

First-principles calculations for defects and impurities: Applications to III-nitrides
journal, April 2004

X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate
journal, July 1964

Epitaxial ordering of oxide superconductor thin films on (100) SrTiO ₃ prepared by pulsed laser evaporation
journal, September 1987

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

The effect of heat treatment on the SrTiO ₃ thin films prepared by radio frequency magnetron sputtering
journal, October 1992

Anionic and Hidden Hydrogen in ZnO
journal, March 2011

Infrared absorption of hydrogen-related defects in strontium titanate
journal, March 2011

Forces in Molecules
journal, August 1939

Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
journal, October 1994

Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO
journal, April 2005

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Optimization methods for finding minimum energy paths
journal, April 2008

Negatively charged hydrogen at oxygen-vacancy sites in BaTiO3: Density-functional calculation
journal, October 2010

Hydrogen as a Cause of Doping in Zinc Oxide
journal, July 2000

Site identification of protons in ${SrTiO}_{3}$ : Mechanism for large protonic conduction
journal, December 1996

Density-functional calculations of prefactors and activation energies for H diffusion in $Ba Zr O_{3}$
journal, September 2007

Study of electrical properties of pulsed excimer laser deposited strontium titanate films
journal, March 1994

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Optical clarity and waveguide performance of thin film perovskites on MgO
journal, September 1994

Local symmetry of hydrogen in cubic and tetragonal ${SrTiO}_{3}$ and ${KTaO}_{3}$ :Li determined by polarized Raman scattering
journal, May 1992

Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995

Hydrogen donors in ${SnO}_{2}$ studied by infrared spectroscopy and first-principles calculations
journal, November 2010

O-D and O-H stretching vibrations in monodomain SrTiO ₃
journal, January 1980

Spectroscopy of the O-H and O-D stretching vibrations in ${SrTiO}_{3}$ under applied electric field and uniaxial stress
journal, December 1986

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

Hydrogen in ZnO revisited: Bond center versus antibonding site
journal, September 2008

High-resolution infrared spectroscopy of hydrogen impurities in strontium titanate
journal, April 1987

Ultraviolet fast-response photoelectric effect in tilted orientation SrTiO3 single crystals
journal, October 2006

Hydrogen-related defects in ZnO studied by infrared absorption spectroscopy
journal, October 2002