Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions

Lin, Jung-Fu; Tse, John S.; Alp, Esen E.; Zhao, Jiyong; Lerche, Michael; Sturhahn, Wolfgang; Xiao, Yuming; Chow, Paul

doi:10.1103/PhysRevB.84.064424

Title: Phonon density of states of Fe₂O₃ across high-pressure structural and electronic transitions

Authors:: Lin, Jung-Fu; Tse, John S.; Alp, Esen E.; Zhao, Jiyong; Lerche, Michael; Sturhahn, Wolfgang; Xiao, Yuming; Chow, Paul

Publication Date:: Wed Aug 24 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1100633

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: 84 Journal Issue: 6; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lin, Jung-Fu, Tse, John S., Alp, Esen E., Zhao, Jiyong, Lerche, Michael, Sturhahn, Wolfgang, Xiao, Yuming, and Chow, Paul. Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.84.064424.

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                    Lin, Jung-Fu, Tse, John S., Alp, Esen E., Zhao, Jiyong, Lerche, Michael, Sturhahn, Wolfgang, Xiao, Yuming, & Chow, Paul. Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions.  United States.  https://doi.org/10.1103/PhysRevB.84.064424

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                    Lin, Jung-Fu, Tse, John S., Alp, Esen E., Zhao, Jiyong, Lerche, Michael, Sturhahn, Wolfgang, Xiao, Yuming, and Chow, Paul. Wed .  
"Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions".  United States.  https://doi.org/10.1103/PhysRevB.84.064424.

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@article{osti_1100633,

  title        = {Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions},

  author       = {Lin, Jung-Fu and Tse, John S. and Alp, Esen E. and Zhao, Jiyong and Lerche, Michael and Sturhahn, Wolfgang and Xiao, Yuming and Chow, Paul},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.84.064424},

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

  number       = 6,

  volume       = 84,

  place        = {United States},

  year         = {Wed Aug 24 00:00:00 EDT 2011},

  month        = {Wed Aug 24 00:00:00 EDT 2011}

}

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https://doi.org/10.1103/PhysRevB.84.064424

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Pressure-Induced High-Spin to Low-Spin Transition in FeS Evidenced by X-Ray Emission Spectroscopy
journal, April 1999

Rueff, J. -P.; Kao, C. -C.; Struzhkin, V. V.
Physical Review Letters, Vol. 82, Issue 16
DOI: 10.1103/PhysRevLett.82.3284

Spin-crossover-induced Mott transition and the other scenarios of metallization in $3 d^{n}$ metal compounds
journal, February 2009

Lyubutin, I. S.; Ovchinnikov, S. G.; Gavriliuk, A. G.
Physical Review B, Vol. 79, Issue 8
DOI: 10.1103/PhysRevB.79.085125

First-Order Isostructural Mott Transition in Highly Compressed MnO
journal, March 2005

Yoo, C. S.; Maddox, B.; Klepeis, J. -H. P.
Physical Review Letters, Vol. 94, Issue 11
DOI: 10.1103/PhysRevLett.94.115502

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

Polyamorphism in a metallic glass
journal, February 2007

Sheng, H. W.; Liu, H. Z.; Cheng, Y. Q.
Nature Materials, Vol. 6, Issue 3
DOI: 10.1038/nmat1839

Ab initio studies on the vibrational and thermal properties of ${Al}_{3} Li$
journal, June 2000

Li, Zhiqiang; Tse, John S.
Physical Review B, Vol. 61, Issue 21
DOI: 10.1103/PhysRevB.61.14531

Mössbauer study on the high pressure phase of Fe2O3
journal, April 1984

Syono, Yasuhiko; Ito, Atsuko; Morimoto, Setsu
Solid State Communications, Vol. 50, Issue 2
DOI: 10.1016/0038-1098(84)90915-3

Sound velocities of ferropericlase in the Earth's lower mantle
journal, January 2006

Lin, Jung-Fu; Jacobsen, Steven D.; Sturhahn, Wolfgang
Geophysical Research Letters, Vol. 33, Issue 22
DOI: 10.1029/2006GL028099

Anomalous compressibility of ferropericlase throughout the iron spin cross-over
journal, May 2009

Wentzcovitch, R. M.; Justo, J. F.; Wu, Z.
Proceedings of the National Academy of Sciences, Vol. 106, Issue 21
DOI: 10.1073/pnas.0812150106

High-pressure electrical resistivity measurements of Fe2O3: Comparison of static-compression and shock-wave experiments to 61 GPa
journal, April 1986

Knittle, E.; Jeanloz, R.
Solid State Communications, Vol. 58, Issue 2
DOI: 10.1016/0038-1098(86)90869-0

Determination of high-pressure phase equilibria of Fe2O3 using the Kawai-type apparatus equipped with sintered diamond anvils
journal, February 2009

Ito, E.; Fukui, H.; Katsura, T.
American Mineralogist, Vol. 94, Issue 2-3
DOI: 10.2138/am.2009.2913

Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
journal, April 2009

Kuneš, J.; Korotin, Dm. M.; Korotin, M. A.
Physical Review Letters, Vol. 102, Issue 14
DOI: 10.1103/PhysRevLett.102.146402

Hybrid density functional theory study of the high-pressure polymorphs of $α {-Fe}_{2} O_{3}$ hematite
journal, March 2009

Wilson, Nicholas C.; Russo, Salvy P.
Physical Review B, Vol. 79, Issue 9
DOI: 10.1103/PhysRevB.79.094113

Nature of the High-Pressure Transition in $F e_{2} O_{3}$ Hematite
journal, October 2002

Badro, James; Fiquet, Guillaume; Struzhkin, Viktor V.
Physical Review Letters, Vol. 89, Issue 20
DOI: 10.1103/PhysRevLett.89.205504

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

GEOCHEMISTRY: The Paradox of Mantle Redox
journal, May 2005

McCammon, C.
Science, Vol. 308, Issue 5723
DOI: 10.1126/science.1110532

Subducted banded iron formations as a source of ultralow-velocity zones at the core–mantle boundary
journal, March 2005

Dobson, David P.; Brodholt, John P.
Nature, Vol. 434, Issue 7031
DOI: 10.1038/nature03430

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data
journal, March 2000

Sturhahn, W.
Hyperfine Interactions, Vol. 125, Issue 1/4, p. 149-172
DOI: 10.1023/A:1012681503686

Nuclear Inelastic X-Ray Scattering of FeO to 48 GPa
journal, November 2001

Struzhkin, Viktor V.; Mao, Ho-kwang; Hu, Jingzhu
Physical Review Letters, Vol. 87, Issue 25
DOI: 10.1103/PhysRevLett.87.255501

Measuring velocity of sound with nuclear resonant inelastic x-ray scattering
journal, March 2003

Hu, Michael Y.; Sturhahn, Wolfgang; Toellner, Thomas S.
Physical Review B, Vol. 67, Issue 9
DOI: 10.1103/PhysRevB.67.094304

Breakdown of the Mott-Hubbard State in ${Fe}_{2} O_{3}$ : A First-Order Insulator-Metal Transition with Collapse of Magnetism at 50 GPa
journal, June 1999

Pasternak, M. P.; Rozenberg, G. Kh.; Machavariani, G. Yu.
Physical Review Letters, Vol. 82, Issue 23
DOI: 10.1103/PhysRevLett.82.4663

Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R ₁ fluorescence pressure gauge from 0.06 to 1 Mbar
journal, June 1978

Mao, H. K.; Bell, P. M.; Shaner, J. W.
Journal of Applied Physics, Vol. 49, Issue 6
DOI: 10.1063/1.325277

High-pressure structural studies of hematite ${Fe}_{2} O_{3}$
journal, January 2002

Rozenberg, G. Kh.; Dubrovinsky, L. S.; Pasternak, M. P.
Physical Review B, Vol. 65, Issue 6
DOI: 10.1103/PhysRevB.65.064112

Pressure-Induced Magnetization in FeO: Evidence from Elasticity and Mössbauer Spectroscopy
journal, November 2004

Kantor, Anastasia P.; Jacobsen, Steven D.; Kantor, Innokenty Yu.
Physical Review Letters, Vol. 93, Issue 21
DOI: 10.1103/PhysRevLett.93.215502

Synthesis and structure of a new high-pressure form of Rh2O3
journal, June 1970

Shannon, R. D.; Prewitt, C. T.
Journal of Solid State Chemistry, Vol. 2, Issue 1
DOI: 10.1016/0022-4596(70)90041-1

High-pressure evolution of ${Fe}_{2} O_{3}$ electronic structure revealed by x-ray absorption
journal, October 2010

Wang, Shibing; Mao, Wendy L.; Sorini, Adam P.
Physical Review B, Vol. 82, Issue 14
DOI: 10.1103/PhysRevB.82.144428

Nuclear resonant spectroscopy
journal, January 2004

Sturhahn, Wolfgang
Journal of Physics: Condensed Matter, Vol. 16, Issue 5
DOI: 10.1088/0953-8984/16/5/009

A study of the crystal structure of Fe ₂ O ₃ in the pressure range up to 65 GPa using synchrotron radiation
journal, March 1991

Olsen, J. Staun; Cousins, C. S. G.; Gerward, L.
Physica Scripta, Vol. 43, Issue 3
DOI: 10.1088/0031-8949/43/3/021

Spin Crossover in Ferropericlase at High Pressure: A Seismologically Transparent Transition?
journal, January 2011

Antonangeli, D.; Siebert, J.; Aracne, C. M.
Science, Vol. 331, Issue 6013
DOI: 10.1126/science.1198429

High-pressure phase transition of hematite, Fe2O3
journal, August 2004

Ono, Shigeaki; Kikegawa, Takumi; Ohishi, Yasuo
Journal of Physics and Chemistry of Solids, Vol. 65, Issue 8-9
DOI: 10.1016/j.jpcs.2003.11.042

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Title: Phonon density of states of Fe2O3 across high-pressure structural and electronic transitions

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Pressure-Induced High-Spin to Low-Spin Transition in FeS Evidenced by X-Ray Emission Spectroscopy journal, April 1999

Spin-crossover-induced Mott transition and the other scenarios of metallization in 3 d n metal compounds journal, February 2009

First-Order Isostructural Mott Transition in Highly Compressed MnO journal, March 2005

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

Polyamorphism in a metallic glass journal, February 2007

Ab initio studies on the vibrational and thermal properties of Al 3 Li journal, June 2000

Mössbauer study on the high pressure phase of Fe2O3 journal, April 1984

Sound velocities of ferropericlase in the Earth's lower mantle journal, January 2006

Anomalous compressibility of ferropericlase throughout the iron spin cross-over journal, May 2009

High-pressure electrical resistivity measurements of Fe2O3: Comparison of static-compression and shock-wave experiments to 61 GPa journal, April 1986

Determination of high-pressure phase equilibria of Fe2O3 using the Kawai-type apparatus equipped with sintered diamond anvils journal, February 2009

Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory journal, April 2009

Hybrid density functional theory study of the high-pressure polymorphs of α -Fe 2 O 3 hematite journal, March 2009

Nature of the High-Pressure Transition in F e 2 O 3 Hematite journal, October 2002

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

GEOCHEMISTRY: The Paradox of Mantle Redox journal, May 2005

Subducted banded iron formations as a source of ultralow-velocity zones at the core–mantle boundary journal, March 2005

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data journal, March 2000

Nuclear Inelastic X-Ray Scattering of FeO to 48 GPa journal, November 2001

Measuring velocity of sound with nuclear resonant inelastic x-ray scattering journal, March 2003

Breakdown of the Mott-Hubbard State in Fe 2 O 3 : A First-Order Insulator-Metal Transition with Collapse of Magnetism at 50 GPa journal, June 1999

Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R 1 fluorescence pressure gauge from 0.06 to 1 Mbar journal, June 1978

High-pressure structural studies of hematite Fe 2 O 3 journal, January 2002

Pressure-Induced Magnetization in FeO: Evidence from Elasticity and Mössbauer Spectroscopy journal, November 2004

Synthesis and structure of a new high-pressure form of Rh2O3 journal, June 1970

High-pressure evolution of Fe 2 O 3 electronic structure revealed by x-ray absorption journal, October 2010

Nuclear resonant spectroscopy journal, January 2004

A study of the crystal structure of Fe 2 O 3 in the pressure range up to 65 GPa using synchrotron radiation journal, March 1991

Spin Crossover in Ferropericlase at High Pressure: A Seismologically Transparent Transition? journal, January 2011

High-pressure phase transition of hematite, Fe2O3 journal, August 2004

Title: Phonon density of states of Fe₂O₃ across high-pressure structural and electronic transitions

Generalized Gradient Approximation Made Simple
journal, October 1996

Pressure-Induced High-Spin to Low-Spin Transition in FeS Evidenced by X-Ray Emission Spectroscopy
journal, April 1999

Spin-crossover-induced Mott transition and the other scenarios of metallization in $3 d^{n}$ metal compounds
journal, February 2009

First-Order Isostructural Mott Transition in Highly Compressed MnO
journal, March 2005

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

Polyamorphism in a metallic glass
journal, February 2007

Ab initio studies on the vibrational and thermal properties of ${Al}_{3} Li$
journal, June 2000

Mössbauer study on the high pressure phase of Fe2O3
journal, April 1984

Sound velocities of ferropericlase in the Earth's lower mantle
journal, January 2006

Anomalous compressibility of ferropericlase throughout the iron spin cross-over
journal, May 2009

High-pressure electrical resistivity measurements of Fe2O3: Comparison of static-compression and shock-wave experiments to 61 GPa
journal, April 1986

Determination of high-pressure phase equilibria of Fe2O3 using the Kawai-type apparatus equipped with sintered diamond anvils
journal, February 2009

Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
journal, April 2009

Hybrid density functional theory study of the high-pressure polymorphs of $α {-Fe}_{2} O_{3}$ hematite
journal, March 2009

Nature of the High-Pressure Transition in $F e_{2} O_{3}$ Hematite
journal, October 2002

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

GEOCHEMISTRY: The Paradox of Mantle Redox
journal, May 2005

Subducted banded iron formations as a source of ultralow-velocity zones at the core–mantle boundary
journal, March 2005

CONUSS and PHOENIX: Evaluation of nuclear resonant scattering data
journal, March 2000

Nuclear Inelastic X-Ray Scattering of FeO to 48 GPa
journal, November 2001

Measuring velocity of sound with nuclear resonant inelastic x-ray scattering
journal, March 2003

Breakdown of the Mott-Hubbard State in ${Fe}_{2} O_{3}$ : A First-Order Insulator-Metal Transition with Collapse of Magnetism at 50 GPa
journal, June 1999

Specific volume measurements of Cu, Mo, Pd, and Ag and calibration of the ruby R ₁ fluorescence pressure gauge from 0.06 to 1 Mbar
journal, June 1978

High-pressure structural studies of hematite ${Fe}_{2} O_{3}$
journal, January 2002

Pressure-Induced Magnetization in FeO: Evidence from Elasticity and Mössbauer Spectroscopy
journal, November 2004

Synthesis and structure of a new high-pressure form of Rh2O3
journal, June 1970

High-pressure evolution of ${Fe}_{2} O_{3}$ electronic structure revealed by x-ray absorption
journal, October 2010

Nuclear resonant spectroscopy
journal, January 2004

A study of the crystal structure of Fe ₂ O ₃ in the pressure range up to 65 GPa using synchrotron radiation
journal, March 1991

Spin Crossover in Ferropericlase at High Pressure: A Seismologically Transparent Transition?
journal, January 2011

High-pressure phase transition of hematite, Fe2O3
journal, August 2004