Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

McKenna, Keith P.; Wolf, Matthew J.; Shluger, Alexander L.; Lany, Stephan; Zunger, Alex

doi:10.1103/PhysRevLett.108.116403

Title: Two-Dimensional Polaronic Behavior in the Binary Oxides $m - {HfO}_{2}$ and $m - {ZrO}_{2}$

Journal Article · Thu Mar 01 00:00:00 EST 2012 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.108.116403· OSTI ID:1381528

McKenna, Keith P.; Wolf, Matthew J.; Shluger, Alexander L.; Lany, Stephan; Zunger, Alex

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Inverse Design (CID)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: AC36-08GO28308

OSTI ID:: 1381528

Journal Information:: Physical Review Letters, Vol. 108, Issue 11; Related Information: CID partners with the National Renewable Energy Laboratory (lead); Colorado School of Mines; Northwestern University; Oregon State University; SLAC National Accelerator Laboratory; University of Colorado; ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (41)

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT Zawadzki, Paweł; Jacobsen, Karsten Wedel; Rossmeisl, Jan Chemical Physics Letters, Vol. 506, Issue 1-3 https://doi.org/10.1016/j.cplett.2011.03.001	journal	April 2011
Magnetic effects at the interface between non-magnetic oxides Brinkman, A.; Huijben, M.; van Zalk, M. Nature Materials, Vol. 6, Issue 7, p. 493-496 https://doi.org/10.1038/nmat1931	journal	June 2007
Temperature Dependence of the Properties of the Strong-Coupling Polaron in a Slab of Polar Crystal Bao, Eerdunchaolu; L. Xiao, J. Journal of the Physical Society of Japan, Vol. 72, Issue 3 https://doi.org/10.1143/JPSJ.72.627	journal	March 2003
Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic ${HfO}_{2}$ Muñoz Ramo, D.; Shluger, A. L.; Gavartin, J. L. Physical Review Letters, Vol. 99, Issue 15 https://doi.org/10.1103/PhysRevLett.99.155504	journal	October 2007
Electrical Properties and Defect Structure of Zirconia: I, Monoclinic Phase Vest, R. W.; Tallan, N. M.; TRlPP, W. C. Journal of the American Ceramic Society, Vol. 47, Issue 12 https://doi.org/10.1111/j.1151-2916.1964.tb13124.x	journal	December 1964
Screened-exchange determination of the electronic properties of monoclinic, tetragonal, and cubic zirconia Medvedeva, J. E.; Freeman, A. J.; Geller, C. B. Physical Review B, Vol. 76, Issue 23 https://doi.org/10.1103/PhysRevB.76.235115	journal	December 2007
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Magnetoreflectance of ferromagnetic metal-insulator granular films with tunneling magnetoresistance Kravets, V. G.; Poperenko, L. V.; Kravets, A. F. Physical Review B, Vol. 79, Issue 14 https://doi.org/10.1103/PhysRevB.79.144409	journal	April 2009
Electrical Properties and Defect Structure of HfO2 Tallan, N. M.; Tripp, W. C.; Vest, R. W. Journal of the American Ceramic Society, Vol. 50, Issue 6 https://doi.org/10.1111/j.1151-2916.1967.tb15109.x	journal	June 1967
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Polarons and effective electron-hole interaction in anisotropic polar crystals Fock, H.; Kramer, B.; Büttner, H. physica status solidi (b), Vol. 67, Issue 1 https://doi.org/10.1002/pssb.2220670118	journal	January 1975
Atom-resolved imaging of ordered defect superstructures at individual grain boundaries Wang, Zhongchang; Saito, Mitsuhiro; McKenna, Keith P. Nature, Vol. 479, Issue 7373 https://doi.org/10.1038/nature10593	journal	November 2011
Studies of polaron motion Holstein, T. Annals of Physics, Vol. 8, Issue 3 https://doi.org/10.1016/0003-4916(59)90002-8	journal	November 1959
Femtosecond Dynamics of Electrons on Surfaces and at Interfaces Harris, C. B.; Ge, N. -H.; Lingle, R. L. Annual Review of Physical Chemistry, Vol. 48, Issue 1 https://doi.org/10.1146/annurev.physchem.48.1.711	journal	October 1997
Strain-Induced Ferroelectricity in Simple Rocksalt Binary Oxides Bousquet, Eric; Spaldin, Nicola A.; Ghosez, Philippe Physical Review Letters, Vol. 104, Issue 3 https://doi.org/10.1103/PhysRevLett.104.037601	journal	January 2010
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Electronic Correlation in Anion $p$ Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides Chan, J. A.; Lany, Stephan; Zunger, Alex Physical Review Letters, Vol. 103, Issue 1 https://doi.org/10.1103/PhysRevLett.103.016404	journal	July 2009
Femtosecond Dynamics of Electron Localization at Interfaces Ge, N. -H.; Wong, C. M.; Lingle, R. L. Science, Vol. 279, Issue 5348 https://doi.org/10.1126/science.279.5348.202	journal	January 1998
Trapping, self-trapping and the polaron family Stoneham, A. M.; Gavartin, J.; Shluger, A. L. Journal of Physics: Condensed Matter, Vol. 19, Issue 25 https://doi.org/10.1088/0953-8984/19/25/255208	journal	May 2007
Electron paramagnetic resonance characterization of defects in monoclinic HfO2 and ZrO2 powders Wright, Sandra; Barklie, R. C. Journal of Applied Physics, Vol. 106, Issue 10 https://doi.org/10.1063/1.3259405	journal	November 2009
The lifetime of electrons, holes and excitons before self-trapping Mott, N. F.; Stoneham, A. M. Journal of Physics C: Solid State Physics, Vol. 10, Issue 17 https://doi.org/10.1088/0022-3719/10/17/022	journal	September 1977
Theory of bound polarons in oxide compounds Devreese, J. T.; Fomin, V. M.; Pokatilov, E. P. Physical Review B, Vol. 63, Issue 18 https://doi.org/10.1103/PhysRevB.63.184304	journal	April 2001
Electron localization and the transition from adiabatic to nonadiabatic charge transport in organic conductors Stafström, Sven Chemical Society Reviews, Vol. 39, Issue 7 https://doi.org/10.1039/b909058b	journal	January 2010
The spin-polaron theory of high- T _c superconductivity Mott, N. F. Advances in Physics, Vol. 39, Issue 1 https://doi.org/10.1080/00018739000101471	journal	February 1990
Dynamic disorder in molecular semiconductors: Charge transport in two dimensions Troisi, Alessandro The Journal of Chemical Physics, Vol. 134, Issue 3 https://doi.org/10.1063/1.3524314	journal	January 2011
The characteristics of hole trapping in HfO2∕SiO2 gate dielectrics with TiN gate electrode Lu, Wen-Tai; Lin, Po-Ching; Huang, Tiao-Yuan Applied Physics Letters, Vol. 85, Issue 16 https://doi.org/10.1063/1.1808228	journal	October 2004
Hole superconductivity in oxides Hirsch, J. E.; Tang, S. Solid State Communications, Vol. 69, Issue 10 https://doi.org/10.1016/0038-1098(89)90009-4	journal	March 1989
Tunneling of holes observed at work function measurements of metal/HfO2/SiO2/n-Si gate stacks Rothschild, J. A.; Avraham, H.; Lipp, E. Applied Physics Letters, Vol. 96, Issue 12 https://doi.org/10.1063/1.3360879	journal	March 2010
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Structural and electronic properties of ZrX ₂ and HfX ₂ (X = S and Se) from first principles calculations Jiang, Hong The Journal of Chemical Physics, Vol. 134, Issue 20 https://doi.org/10.1063/1.3594205	journal	May 2011
A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface Ohtomo, A.; Hwang, H. Y. Nature, Vol. 427, Issue 6973 https://doi.org/10.1038/nature02308	journal	January 2004
Crystallization of charge holes in the spin ladder of Sr14Cu24O41 Abbamonte, P.; Blumberg, G.; Rusydi, A. Nature, Vol. 431, Issue 7012 https://doi.org/10.1038/nature02925	journal	October 2004
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Formation of Two-Dimensional Polarons that are Absent in Three-Dimensional Crystals Muntwiler, M.; Zhu, X. -Y. Physical Review Letters, Vol. 98, Issue 24 https://doi.org/10.1103/PhysRevLett.98.246801	journal	June 2007
Generalized Koopmans density functional calculations reveal the deep acceptor state of $N_{O}$ in ZnO Lany, Stephan; Zunger, Alex Physical Review B, Vol. 81, Issue 20 https://doi.org/10.1103/PhysRevB.81.205209	journal	May 2010
Self-Trapping Barrier for Phonon Polaron in Anisotropic Crystal Shelkan, A.; Hizhnyakov, V.; Sigmund, E. Journal of Superconductivity Incorporating Novel Magnetism, Vol. 13, Issue 1, p. 21-25 https://doi.org/10.1023/A:1007709722551	journal	January 2000
Magnetic interactions of $Cr − Cr$ and $Co − Co$ impurity pairs in $ZnO$ within a band-gap corrected density functional approach Lany, Stephan; Raebiger, Hannes; Zunger, Alex Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/PhysRevB.77.241201	journal	June 2008
Electron transport in ${TiO}_{2}$ probed by THz time-domain spectroscopy Hendry, E.; Wang, F.; Shan, J. Physical Review B, Vol. 69, Issue 8 https://doi.org/10.1103/PhysRevB.69.081101	journal	February 2004
Polarons and confinement of electronic motion to two dimensions in a layered manganite Rønnow, H. M.; Renner, Ch.; Aeppli, G. Nature, Vol. 440, Issue 7087 https://doi.org/10.1038/nature04650	journal	April 2006
Linear response approach to the calculation of the effective interaction parameters in the $LDA + U$ method Cococcioni, Matteo; de Gironcoli, Stefano Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035105	journal	January 2005
Dual nature of acceptors in GaN and ZnO: The curious case of the shallow MgGa deep state Lany, Stephan; Zunger, Alex Applied Physics Letters, Vol. 96, Issue 14 https://doi.org/10.1063/1.3383236	journal	April 2010

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Title: Two-Dimensional Polaronic Behavior in the Binary Oxides m - HfO 2 and m - ZrO 2

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Title: Two-Dimensional Polaronic Behavior in the Binary Oxides $m - {HfO}_{2}$ and $m - {ZrO}_{2}$