Compensated half-metallicity in the trigonally distorted perovskite NiCrO3

Lee, Kwan-Woo; Pickett, Warren E.

doi:10.1103/PhysRevB.83.180406

Title: Compensated half-metallicity in the trigonally distorted perovskite NiCrO₃

Authors:: Lee, Kwan-Woo; Pickett, Warren E.

Publication Date:: Wed May 04 00:00:00 EDT 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1099316

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: 83 Journal Issue: 18; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Lee, Kwan-Woo, and Pickett, Warren E. Compensated half-metallicity in the trigonally distorted perovskite NiCrO3.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.83.180406.

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                    Lee, Kwan-Woo, & Pickett, Warren E. Compensated half-metallicity in the trigonally distorted perovskite NiCrO3.  United States.  https://doi.org/10.1103/PhysRevB.83.180406

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                    Lee, Kwan-Woo, and Pickett, Warren E. Wed .  
"Compensated half-metallicity in the trigonally distorted perovskite NiCrO3".  United States.  https://doi.org/10.1103/PhysRevB.83.180406.

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@article{osti_1099316,

  title        = {Compensated half-metallicity in the trigonally distorted perovskite NiCrO3},

  author       = {Lee, Kwan-Woo and Pickett, Warren E.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.83.180406},

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

  number       = 18,

  volume       = 83,

  place        = {United States},

  year         = {Wed May 04 00:00:00 EDT 2011},

  month        = {Wed May 04 00:00:00 EDT 2011}

}

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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

Charge and Spin Ordering in Insulating ${Na}_{0.5} {CoO}_{2}$ : Effects of Correlation and Symmetry
journal, March 2006

Lee, K. -W.; Pickett, W. E.
Physical Review Letters, Vol. 96, Issue 9
DOI: 10.1103/PhysRevLett.96.096403

Realization of La2MnVO6: search for half-metallic antiferromagnetism?
journal, October 2002

Androulakis, J.; Katsarakis, N.; Giapintzakis, J.
Solid State Communications, Vol. 124, Issue 3
DOI: 10.1016/S0038-1098(02)00490-8

Compensated magnetism by design in double perovskite oxides
journal, August 2009

Pardo, Victor; Pickett, Warren E.
Physical Review B, Vol. 80, Issue 5
DOI: 10.1103/PhysRevB.80.054415

Half semimetallic antiferromagnetism in the ${Sr}_{2} Cr T O_{6}$ system $(T = Os, Ru)$
journal, March 2008

Lee, K. -W.; Pickett, W. E.
Physical Review B, Vol. 77, Issue 11
DOI: 10.1103/PhysRevB.77.115101

Dirac Point Degenerate with Massive Bands at a Topological Quantum Critical Point
journal, February 2011

Smith, J. C.; Banerjee, S.; Pardo, V.
Physical Review Letters, Vol. 106, Issue 5
DOI: 10.1103/PhysRevLett.106.056401

Near compensated half-metal in Sr2NiOsO6
journal, March 2009

Song, Weiyu; Zhao, Erjun; Meng, Jian
The Journal of Chemical Physics, Vol. 130, Issue 11
DOI: 10.1063/1.3092485

Investigation of possible half-metallic antiferromagnets on double perovskites LaABB′O6 (A=Ca,Sr,Ba; B,B′=transition elements)
journal, November 2010

Chen, S. H.; Xiao, Z. R.; Liu, Y. P.
Journal of Applied Physics, Vol. 108, Issue 9
DOI: 10.1063/1.3488642

Half Metallic Magnets
journal, May 2001

Pickett, Warren E.; Moodera, Jagadeesh S.
Physics Today, Vol. 54, Issue 5
DOI: 10.1063/1.1381101

Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
journal, December 2000

Bengone, O.; Alouani, M.; Blöchl, P.
Physical Review B, Vol. 62, Issue 24
DOI: 10.1103/PhysRevB.62.16392

Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures
journal, March 2009

Şaşıoğlu, Ersoy
Physical Review B, Vol. 79, Issue 10
DOI: 10.1103/PhysRevB.79.100406

Half-metallic monolayer superlattices with no net magnetization
journal, April 2008

Nakao, Masao
Physical Review B, Vol. 77, Issue 13
DOI: 10.1103/PhysRevB.77.134414

Local-density functional and on-site correlations: The electronic structure of ${La}_{2}$ ${CuO}_{4}$ and ${LaCuO}_{3}$
journal, May 1994

Czyżyk, M. T.; Sawatzky, G. A.
Physical Review B, Vol. 49, Issue 20
DOI: 10.1103/PhysRevB.49.14211

Orbital-ordering driven structural distortion in metallic ${SrCrO}_{3}$
journal, September 2009

Lee, K. -W.; Pickett, W. E.
Physical Review B, Vol. 80, Issue 12
DOI: 10.1103/PhysRevB.80.125133

Ab initio calculations of Coulomb U parameters for transition-metal impurities
journal, March 1994

Solovyev, I. V.; Dederichs, P. H.
Physical Review B, Vol. 49, Issue 10
DOI: 10.1103/PhysRevB.49.6736

Half-Metallic Antiferromagnets
journal, February 1995

van Leuken, H.; de Groot, R. A.
Physical Review Letters, Vol. 74, Issue 7
DOI: 10.1103/PhysRevLett.74.1171

A study on the NiVO3 system
journal, December 1970

Chamberland, B. L.
Journal of Solid State Chemistry, Vol. 2, Issue 4
DOI: 10.1016/0022-4596(70)90045-9

Correlated metals and the $LDA + U$ method
journal, April 2003

Petukhov, A. G.; Mazin, I. I.; Chioncel, L.
Physical Review B, Vol. 67, Issue 15
DOI: 10.1103/PhysRevB.67.153106

Spin-density-functional-based search for half-metallic antiferromagnets
journal, May 1998

Pickett, Warren E.
Physical Review B, Vol. 57, Issue 17
DOI: 10.1103/PhysRevB.57.10613

Preparation and Properties of NiCrO ₃
journal, January 1969

Chamberland, B. L.; Cloud, W. H.
Journal of Applied Physics, Vol. 40, Issue 1
DOI: 10.1063/1.1657087

Electronic structures and magnetic properties of $La A V Mo O_{6}$ $(A = Ca, Sr, Ba)$ : Investigation of possible half-metallic antiferromagnets
journal, February 2005

Park, Min Sik; Min, B. I.
Physical Review B, Vol. 71, Issue 5
DOI: 10.1103/PhysRevB.71.052405

Phase stability, oxidation, and interdiffusion of a novel Ni?Cr?Al?Ti?Si bond-coating alloy between 900 and 1100�C
journal, April 1995

Leyens, Christoph; Fritscher, Klaus; Peters, Manfred
Oxidation of Metals, Vol. 43, Issue 3-4
DOI: 10.1007/BF01047034

High pressure synthesis of ilmenite type MnCrO3 and its magnetic properties
journal, July 1973

Sawamoto, H.
Materials Research Bulletin, Vol. 8, Issue 7
DOI: 10.1016/0025-5408(73)90182-7

Atomic-scale chemical fluctuation in ${LaSrVMoO}_{6}$ , a proposed half-metallic antiferromagnet
journal, November 2010

Jana, Somnath; Singh, Vijay; Kaushik, S. D.
Physical Review B, Vol. 82, Issue 18
DOI: 10.1103/PhysRevB.82.180407

Density-functional theory and NiO photoemission spectra
journal, December 1993

Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.
Physical Review B, Vol. 48, Issue 23
DOI: 10.1103/PhysRevB.48.16929

Valence electron rules for prediction of half-metallic compensated-ferrimagnetic behaviour of Heusler compounds with complete spin polarization
journal, June 2006

Wurmehl, Sabine; Kandpal, Hem C.; Fecher, Gerhard H.
Journal of Physics: Condensed Matter, Vol. 18, Issue 27
DOI: 10.1088/0953-8984/18/27/001

Tetrahedrally coordinated half-metallic antiferromagnets
journal, November 2006

Nakao, Masao
Physical Review B, Vol. 74, Issue 17
DOI: 10.1103/PhysRevB.74.172404

${CrO}_{2}$ : A Self-Doped Double Exchange Ferromagnet
journal, May 1998

Korotin, M. A.; Anisimov, V. I.; Khomskii, D. I.
Physical Review Letters, Vol. 80, Issue 19
DOI: 10.1103/PhysRevLett.80.4305

Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
journal, January 1999

Koepernik, Klaus; Eschrig, Helmut
Physical Review B, Vol. 59, Issue 3
DOI: 10.1103/PhysRevB.59.1743

Single Spin Superconductivity
journal, October 1996

Pickett, Warren E.
Physical Review Letters, Vol. 77, Issue 15
DOI: 10.1103/PhysRevLett.77.3185

Anisotropy and magnetism in the $LSDA + U$ method
journal, January 2009

Ylvisaker, Erik R.; Pickett, Warren E.; Koepernik, Klaus
Physical Review B, Vol. 79, Issue 3
DOI: 10.1103/PhysRevB.79.035103

Physical properties of double perovskite compounds ALaVMoO6 (A=Ca, Sr, Ba)—a possible half-metallic antiferromagnetic system
journal, February 2004

Uehara, Masatomo; Yamada, Motoya; Kimishima, Yoshihide
Solid State Communications, Vol. 129, Issue 6
DOI: 10.1016/j.ssc.2003.11.003

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Title: Compensated half-metallicity in the trigonally distorted perovskite NiCrO3

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Charge and Spin Ordering in Insulating Na 0.5 CoO 2 : Effects of Correlation and Symmetry journal, March 2006

Realization of La2MnVO6: search for half-metallic antiferromagnetism? journal, October 2002

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Near compensated half-metal in Sr2NiOsO6 journal, March 2009

Investigation of possible half-metallic antiferromagnets on double perovskites LaABB′O6 (A=Ca,Sr,Ba; B,B′=transition elements) journal, November 2010

Half Metallic Magnets journal, May 2001

Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO journal, December 2000

Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures journal, March 2009

Half-metallic monolayer superlattices with no net magnetization journal, April 2008

Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3 journal, May 1994

Orbital-ordering driven structural distortion in metallic SrCrO 3 journal, September 2009

Ab initio calculations of Coulomb U parameters for transition-metal impurities journal, March 1994

Half-Metallic Antiferromagnets journal, February 1995

A study on the NiVO3 system journal, December 1970

Correlated metals and the LDA + U method journal, April 2003

Spin-density-functional-based search for half-metallic antiferromagnets journal, May 1998

Preparation and Properties of NiCrO 3 journal, January 1969

Electronic structures and magnetic properties of La A V Mo O 6 ( A = Ca , Sr , Ba ) : Investigation of possible half-metallic antiferromagnets journal, February 2005

Phase stability, oxidation, and interdiffusion of a novel Ni?Cr?Al?Ti?Si bond-coating alloy between 900 and 1100�C journal, April 1995

High pressure synthesis of ilmenite type MnCrO3 and its magnetic properties journal, July 1973

Atomic-scale chemical fluctuation in LaSrVMoO 6 , a proposed half-metallic antiferromagnet journal, November 2010

Density-functional theory and NiO photoemission spectra journal, December 1993

Valence electron rules for prediction of half-metallic compensated-ferrimagnetic behaviour of Heusler compounds with complete spin polarization journal, June 2006

Tetrahedrally coordinated half-metallic antiferromagnets journal, November 2006

CrO 2 : A Self-Doped Double Exchange Ferromagnet journal, May 1998

Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme journal, January 1999

Single Spin Superconductivity journal, October 1996

Anisotropy and magnetism in the LSDA + U method journal, January 2009

Physical properties of double perovskite compounds ALaVMoO6 (A=Ca, Sr, Ba)—a possible half-metallic antiferromagnetic system journal, February 2004

Title: Compensated half-metallicity in the trigonally distorted perovskite NiCrO₃

Generalized Gradient Approximation Made Simple
journal, October 1996

Charge and Spin Ordering in Insulating ${Na}_{0.5} {CoO}_{2}$ : Effects of Correlation and Symmetry
journal, March 2006

Realization of La2MnVO6: search for half-metallic antiferromagnetism?
journal, October 2002

Compensated magnetism by design in double perovskite oxides
journal, August 2009

Half semimetallic antiferromagnetism in the ${Sr}_{2} Cr T O_{6}$ system $(T = Os, Ru)$
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Dirac Point Degenerate with Massive Bands at a Topological Quantum Critical Point
journal, February 2011

Near compensated half-metal in Sr2NiOsO6
journal, March 2009

Investigation of possible half-metallic antiferromagnets on double perovskites LaABB′O6 (A=Ca,Sr,Ba; B,B′=transition elements)
journal, November 2010

Half Metallic Magnets
journal, May 2001

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journal, December 2000

Nonzero macroscopic magnetization in half-metallic antiferromagnets at finite temperatures
journal, March 2009

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journal, April 2008

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journal, May 1994

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journal, September 2009

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journal, March 1994

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journal, February 1995

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journal, December 1970

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journal, April 2003

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journal, May 1998

Preparation and Properties of NiCrO ₃
journal, January 1969

Electronic structures and magnetic properties of $La A V Mo O_{6}$ $(A = Ca, Sr, Ba)$ : Investigation of possible half-metallic antiferromagnets
journal, February 2005

Phase stability, oxidation, and interdiffusion of a novel Ni?Cr?Al?Ti?Si bond-coating alloy between 900 and 1100�C
journal, April 1995

High pressure synthesis of ilmenite type MnCrO3 and its magnetic properties
journal, July 1973

Atomic-scale chemical fluctuation in ${LaSrVMoO}_{6}$ , a proposed half-metallic antiferromagnet
journal, November 2010

Density-functional theory and NiO photoemission spectra
journal, December 1993

Valence electron rules for prediction of half-metallic compensated-ferrimagnetic behaviour of Heusler compounds with complete spin polarization
journal, June 2006

Tetrahedrally coordinated half-metallic antiferromagnets
journal, November 2006

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journal, May 1998

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journal, January 1999

Single Spin Superconductivity
journal, October 1996

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journal, January 2009

Physical properties of double perovskite compounds ALaVMoO6 (A=Ca, Sr, Ba)—a possible half-metallic antiferromagnetic system
journal, February 2004