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Title: Pressure dependence of electron density distribution and d-p- π hybridization in titanate perovskite ferroelectrics

Authors:
; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1433578
Grant/Contract Number:  
FC52-08NA28554; FG02-06ER46280; DESC0001057
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Yamanaka, Takamitsu, Nakamoto, Yuki, Ahart, Muhtar, and Mao, Ho-kwang. Pressure dependence of electron density distribution and d-p- π hybridization in titanate perovskite ferroelectrics. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.144109.
Yamanaka, Takamitsu, Nakamoto, Yuki, Ahart, Muhtar, & Mao, Ho-kwang. Pressure dependence of electron density distribution and d-p- π hybridization in titanate perovskite ferroelectrics. United States. doi:10.1103/PhysRevB.97.144109.
Yamanaka, Takamitsu, Nakamoto, Yuki, Ahart, Muhtar, and Mao, Ho-kwang. Wed . "Pressure dependence of electron density distribution and d-p- π hybridization in titanate perovskite ferroelectrics". United States. doi:10.1103/PhysRevB.97.144109.
@article{osti_1433578,
title = {Pressure dependence of electron density distribution and d-p- π hybridization in titanate perovskite ferroelectrics},
author = {Yamanaka, Takamitsu and Nakamoto, Yuki and Ahart, Muhtar and Mao, Ho-kwang},
abstractNote = {},
doi = {10.1103/PhysRevB.97.144109},
journal = {Physical Review B},
number = 14,
volume = 97,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.97.144109

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Cited by: 1 work
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Works referenced in this record:

Origin of morphotropic phase boundaries in ferroelectrics
journal, January 2008

  • Ahart, Muhtar; Somayazulu, Maddury; Cohen, R. E.
  • Nature, Vol. 451, Issue 7178
  • DOI: 10.1038/nature06459

Femtosecond time-resolved spectroscopy of soft modes in structural phase transitions of perovskites
journal, October 1994

  • Dougherty, Thomas P.; Wiederrecht, Gary P.; Nelson, Keith A.
  • Physical Review B, Vol. 50, Issue 13
  • DOI: 10.1103/PhysRevB.50.8996

Structural parameters and electron difference density in BaTiO3
journal, December 1992

  • Buttner, R. H.; Maslen, E. N.
  • Acta Crystallographica Section B Structural Science, Vol. 48, Issue 6
  • DOI: 10.1107/S010876819200510X

Electron hybridization and anharmonic thermal vibration effect on structure transition of SrTiO3 at high-pressure and low-temperature
journal, January 2017


A Rietveld-Analysis Programm RIETAN-98 and its Applications to Zeolites
journal, January 2000


Electron density images from imperfect data by iterative entropy maximization
journal, July 1982


Statistical geometry. I. A self-consistent approach to the crystallographic inversion problem based on information theory
journal, January 1983

  • Wilkins, S. W.; Varghese, J. N.; Lehmann, M. S.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 39, Issue 1
  • DOI: 10.1107/S0108767383000082

Lattice dynamics and origin of ferroelectricity in BaTiO 3 : Linearized-augmented-plane-wave total-energy calculations
journal, October 1990


Désordre linéaire dans les cristaux (cas du silicium, du quartz, et des pérovskites ferroélectriques)
journal, March 1970


Pressure-Induced Anomalous Phase Transitions and Colossal Enhancement of Piezoelectricity in PbTiO 3
journal, July 2005


Diffuse scattering from microstructures and mesostructures
journal, January 2005


The use of non-local constraints in maximum-entropy electron density reconstruction
journal, July 1986

  • Navaza, J.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 42, Issue 4
  • DOI: 10.1107/S0108767386099397

Isothermal compression of magnetite to 320 KB
journal, March 1974

  • Mao, Ho-Kwang; Takahashi, Taro; Bassett, William A.
  • Journal of Geophysical Research, Vol. 79, Issue 8
  • DOI: 10.1029/JB079i008p01165

Maximum entropy theory
journal, March 1985

  • Livesey, A. K.; Skilling, J.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 41, Issue 2
  • DOI: 10.1107/S0108767385000241

High-Pressure Study of X-Ray Diffuse Scattering in Ferroelectric Perovskites
journal, September 2007


Shell population and κ refinements with canonical and density-localized scattering factors in analytical form
journal, September 1984

  • van der Wal, R. J.; Stewart, R. F.
  • Acta Crystallographica Section A Foundations of Crystallography, Vol. 40, Issue 5
  • DOI: 10.1107/S0108767384001215

The maximum determinant method and the maximum entropy method
journal, January 1982


Pressure and Temperature Dependence of the Ferroelectric–Paraelectric Phase Transition in PbTiO3
journal, September 2002


New diamond anvil cell for single-crystal analysis
journal, January 2001

  • Yamanaka, Takamitsu; Fukuda, Tomoo; Hattori, Takanori
  • Review of Scientific Instruments, Vol. 72, Issue 2
  • DOI: 10.1063/1.1336821

Net atomic charges and molecular dipole moments from spherical-atom X-ray refinements, and the relation between atomic charge and shape
journal, January 1979


Origin of ferroelectricity in perovskite oxides
journal, July 1992


Atomic Positions of K -Shell Electrons in Crystals
journal, February 1987

  • Sasaki, Satoshi; Tsukimura, Katsuhiro
  • Journal of the Physical Society of Japan, Vol. 56, Issue 2
  • DOI: 10.1143/JPSJ.56.437

Theory of polarization of crystalline solids
journal, January 1993


First-principles investigations of ferroelectricity and piezoelectricity in BaTiO 3 /PbTiO 3 superlattices
journal, February 2012


Local properties of the electronic structure of cubic SrTiO3, BaTiO3 and PbTiO3 crystals, analysed using Wannier-type atomic functions
journal, August 2003


Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994


Equation of state of BaTiO3 and KNbO3 at room temperature up to 30GPa
journal, July 2002


Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
journal, February 2004


Electron density distribution and static dipole moment of KNbO 3 at high pressure
journal, September 2009


High-Pressure Effect on PbTiO 3 : An Investigation by Raman and X-Ray Scattering up to 63 GPa
journal, December 2008


Structures of the ferroelectric phases of barium titanate
journal, March 1993

  • Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.
  • The Journal of Physical Chemistry, Vol. 97, Issue 10
  • DOI: 10.1021/j100112a043

Prior Probabilities
journal, January 1968