Local structure of potassium doped nickel oxide: A combined experimental-theoretical study
- Authors:
-
- Argonne National Lab. (ANL), Lemont, IL (United States). Materials Science Div.
- Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Div.
- Argonne National Lab. (ANL), Argonne, IL (United States). X-ray Science Div.
- Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States). Dept. of Materials Science and Engineering
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Div.
- Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Div. and Leadership Computing Facility
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences and Computational Sciences and Engineering Div.
- Argonne National Lab. (ANL), Lemont, IL (United States). Materials Science Div.; Northwestern Univ., Evanston, IL (United States). Center for Hierarchical Material Design, Northwestern-Argonne Inst. for Science and Engineering
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1576988
- Alternate Identifier(s):
- OSTI ID: 1606987
- Grant/Contract Number:
- AC02-06CH11357; AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 11; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Wrobel, Friederike, Shin, Hyeondeok, Sterbinsky, George E., Hsiao, Haw -Wen, Zuo, Jian -Min, Ganesh, P., Krogel, Jaron T., Benali, Anouar, Kent, Paul R. C., Heinonen, Olle, and Bhattacharya, Anand. Local structure of potassium doped nickel oxide: A combined experimental-theoretical study. United States: N. p., 2019.
Web. doi:10.1103/PhysRevMaterials.3.115003.
Wrobel, Friederike, Shin, Hyeondeok, Sterbinsky, George E., Hsiao, Haw -Wen, Zuo, Jian -Min, Ganesh, P., Krogel, Jaron T., Benali, Anouar, Kent, Paul R. C., Heinonen, Olle, & Bhattacharya, Anand. Local structure of potassium doped nickel oxide: A combined experimental-theoretical study. United States. doi:10.1103/PhysRevMaterials.3.115003.
Wrobel, Friederike, Shin, Hyeondeok, Sterbinsky, George E., Hsiao, Haw -Wen, Zuo, Jian -Min, Ganesh, P., Krogel, Jaron T., Benali, Anouar, Kent, Paul R. C., Heinonen, Olle, and Bhattacharya, Anand. Mon .
"Local structure of potassium doped nickel oxide: A combined experimental-theoretical study". United States. doi:10.1103/PhysRevMaterials.3.115003. https://www.osti.gov/servlets/purl/1576988.
@article{osti_1576988,
title = {Local structure of potassium doped nickel oxide: A combined experimental-theoretical study},
author = {Wrobel, Friederike and Shin, Hyeondeok and Sterbinsky, George E. and Hsiao, Haw -Wen and Zuo, Jian -Min and Ganesh, P. and Krogel, Jaron T. and Benali, Anouar and Kent, Paul R. C. and Heinonen, Olle and Bhattacharya, Anand},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.3.115003},
journal = {Physical Review Materials},
number = 11,
volume = 3,
place = {United States},
year = {2019},
month = {11}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 1 work
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Possible highT c superconductivity in the Ba?La?Cu?O system
journal, June 1986
- Bednorz, J. G.; M�ller, K. A.
- Zeitschrift f�r Physik B Condensed Matter, Vol. 64, Issue 2
Superconducting transmission lines – Sustainable electric energy transfer with higher public acceptance?
journal, March 2016
- Thomas, Heiko; Marian, Adela; Chervyakov, Alexander
- Renewable and Sustainable Energy Reviews, Vol. 55
Recent Developments in p-Type Oxide Semiconductor Materials and Devices
journal, February 2016
- Wang, Zhenwei; Nayak, Pradipta K.; Caraveo-Frescas, Jesus A.
- Advanced Materials, Vol. 28, Issue 20
Characterization of potassium-doped nickel catalysts and activity for selective hydrogenation of 1,6-hexanedinitrile
journal, May 1993
- Medina, F.; Salagre, P.; Sueiras, J. E.
- Journal of Molecular Catalysis, Vol. 81, Issue 3
NiO Reducibilities: Structural and Catalytic Properties of Their Pure and Potassium-Doped Reduced Forms
journal, August 1993
- Medina, F.; Salagre, P.; Fierro, J. L. G.
- Journal of Catalysis, Vol. 142, Issue 2
Maxwell–Wagner polarization mechanism in potassium and titanium doped nickel oxide showing giant dielectric permittivity
journal, January 2007
- Jana, Pradip Kumar; Sarkar, Sudipta; Chaudhuri, B. K.
- Journal of Physics D: Applied Physics, Vol. 40, Issue 2
An Emergent Change of Phase for Electronics
journal, March 2010
- Takagi, H.; Hwang, H. Y.
- Science, Vol. 327, Issue 5973, p. 1601-1602
Magnitude and Origin of the Band Gap in NiO
journal, December 1984
- Sawatzky, G. A.; Allen, J. W.
- Physical Review Letters, Vol. 53, Issue 24
Spin-flop transition in the easy-plane antiferromagnet nickel oxide
journal, March 2017
- Machado, F. L. A.; Ribeiro, P. R. T.; Holanda, J.
- Physical Review B, Vol. 95, Issue 10
Temperature and thickness dependence of magnetic moments in NiO epitaxial films
journal, May 1998
- Alders, D.; Tjeng, L. H.; Voogt, F. C.
- Physical Review B, Vol. 57, Issue 18
Chemical Inhomogeneity, Short-Range Order, and Magnetism in the LiNiO 2 -NiO Solid Solution
journal, September 2013
- Barton, Phillip T.; Premchand, Y. Daniel; Chater, Philip A.
- Chemistry - A European Journal, Vol. 19, Issue 43
Synthesis, structural characterization and magnetic properties of quasistoichiometric LiNiO2
journal, March 2001
- Bianchi, V.
- Solid State Ionics, Vol. 140, Issue 1-2
Character of Holes in and Their Magnetic Behavior
journal, January 1989
- Kuiper, P.; Kruizinga, G.; Ghijsen, J.
- Physical Review Letters, Vol. 62, Issue 2
Transition metal oxides using quantum Monte Carlo
journal, July 2007
- Wagner, Lucas K.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 34
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Structural and electronic properties of III–V scandium compounds
journal, January 2007
- Maachou, A.; Amrani, B.; Driz, M.
- Physica B: Condensed Matter, Vol. 388, Issue 1-2
Quantum Monte Carlo
journal, December 1997
- Mitas, Lubos
- Current Opinion in Solid State and Materials Science, Vol. 2, Issue 6
From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach: Configuration interaction and quadratic configuration interaction
journal, January 2013
- Cremer, Dieter
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 5
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
Electronic properties of doped and defective NiO: A quantum Monte Carlo study
journal, December 2017
- Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan
- Physical Review Materials, Vol. 1, Issue 7
Transparent p-type conducting K-doped NiO films deposited by pulsed plasma deposition
journal, July 2012
- Yang, Ming; Pu, Haifeng; Zhou, Qianfei
- Thin Solid Films, Vol. 520, Issue 18
Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from quantum Monte Carlo
journal, October 2018
- Archibald, R.; Krogel, J. T.; Kent, P. R. C.
- The Journal of Chemical Physics, Vol. 149, Issue 16
Curve Fitting and Optimal Design for Prediction
journal, September 1978
- O'Hagan, A.
- Journal of the Royal Statistical Society: Series B (Methodological), Vol. 40, Issue 1
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
The observation by electron diffraction of a `superlattice' in annealed nickel single crystal films
journal, January 1963
- Alessandrini, E. I.; Freedman, J. F.
- Acta Crystallographica, Vol. 16, Issue 1
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991
- Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
- Physical Review B, Vol. 44, Issue 3, p. 943-954
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
Monte-Carlo solution of Schrödinger's equation
journal, February 1971
- Grimm, R. C.; Storer, R. G.
- Journal of Computational Physics, Vol. 7, Issue 1
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018
- Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 19
The Theory of Complex Spectra
journal, November 1929
- Slater, J. C.
- Physical Review, Vol. 34, Issue 10
Many-Body Problem with Strong Forces
journal, June 1955
- Jastrow, Robert
- Physical Review, Vol. 98, Issue 5
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
journal, February 2016
- Krogel, Jaron T.; Santana, Juan A.; Reboredo, Fernando A.
- Physical Review B, Vol. 93, Issue 7
Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
journal, October 2015
- Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.
- The Journal of Chemical Physics, Vol. 143, Issue 16
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
A Comparison of Three Methods for Selecting Values of Input Variables in the Analysis of Output from a Computer Code
journal, May 1979
- McKay, M. D.; Beckman, R. J.; Conover, W. J.
- Technometrics, Vol. 21, Issue 2
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
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
Lattice and strain analysis of atomic resolution Z-contrast images based on template matching
journal, January 2014
- Zuo, Jian-Min; Shah, Amish B.; Kim, Honggyu
- Ultramicroscopy, Vol. 136
Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium
journal, December 2005
- Glezakou, Vassiliki-Alexandra; Chen, Yongsheng; Fulton, John L.
- Theoretical Chemistry Accounts, Vol. 115, Issue 2-3
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT
journal, June 2005
- Ravel, B.; Newville, M.
- Journal of Synchrotron Radiation, Vol. 12, Issue 4
Multiple-scattering calculations of x-ray-absorption spectra
journal, July 1995
- Zabinsky, S. I.; Rehr, J. J.; Ankudinov, A.
- Physical Review B, Vol. 52, Issue 4
Structural analysis of perovskite LaCr 1 − x Ni x O 3 by Rietveld refinement of X-ray powder diffraction data
journal, May 2008
- Yang, J.
- Acta Crystallographica Section B Structural Science, Vol. 64, Issue 3
X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms
journal, January 1979
- Sasaki, Satoshi; Fujino, Kiyoshi; TakÉUchi, Yoshio
- Proceedings of the Japan Academy. Ser. B: Physical and Biological Sciences, Vol. 55, Issue 2
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004
- Heyd, Jochen; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
Neutron Diffraction and XAFS Studies of the Structure of K 2 O-B 2 O 3 Glasses and Melts
journal, January 1998
- Kita, Yoshifumi; Umesaki, Norimasa; Handa, Katsumi
- ECS Proceedings Volumes, Vol. 1998-11
Impact of the asymmetric pair distribution function in the analysis of XAFS
journal, March 1995
- Daryl Crozier, E.
- Physica B: Condensed Matter, Vol. 208-209
The Influence of Local Distortions on Proton Mobility in Acceptor Doped Perovskites
journal, June 2018
- Ding, Jilai; Balachandran, Janakiraman; Sang, Xiahan
- Chemistry of Materials, Vol. 30, Issue 15
Inhomogeneous Electron Gas
journal, March 1973
- Rajagopal, A. K.; Callaway, J.
- Physical Review B, Vol. 7, Issue 5