Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials
Abstract
Here, we discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.
- Authors:
-
- Universiteit Antwerpen (Belgium)
- Northeastern Univ., Boston, MA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1470021
- Alternate Identifier(s):
- OSTI ID: 1376944
- Grant/Contract Number:
- SC0012575; FG02-07ER46352; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 96; Journal Issue: 8; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Callewaert, Vincent, Saniz, Rolando, Barbiellini, Bernardo, Bansil, Arun, and Partoens, Bart. Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials. United States: N. p., 2017.
Web. doi:10.1103/physrevb.96.085135.
Callewaert, Vincent, Saniz, Rolando, Barbiellini, Bernardo, Bansil, Arun, & Partoens, Bart. Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials. United States. https://doi.org/10.1103/physrevb.96.085135
Callewaert, Vincent, Saniz, Rolando, Barbiellini, Bernardo, Bansil, Arun, and Partoens, Bart. Thu .
"Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials". United States. https://doi.org/10.1103/physrevb.96.085135. https://www.osti.gov/servlets/purl/1470021.
@article{osti_1470021,
title = {Application of the weighted-density approximation to the accurate description of electron-positron correlation effects in materials},
author = {Callewaert, Vincent and Saniz, Rolando and Barbiellini, Bernardo and Bansil, Arun and Partoens, Bart},
abstractNote = {Here, we discuss positron-annihilation lifetimes for a set of illustrative bulk materials within the framework of the weighted-density approximation (WDA). The WDA can correctly describe electron-positron correlations in strongly inhomogeneous systems, such as surfaces, where the applicability of (semi-)local approximations is limited. We analyze the WDA in detail and show that the electrons which cannot screen external charges efficiently, such as the core electrons, cannot be treated accurately via the pair correlation of the homogeneous electron gas. We discuss how this problem can be addressed by reducing the screening in the homogeneous electron gas by adding terms depending on the gradient of the electron density. Further improvements are obtained when core electrons are treated within the LDA and the valence electron using the WDA. Finally, we discuss a semiempirical WDA-based approach in which a sum rule is imposed to reproduce the experimental lifetimes.},
doi = {10.1103/physrevb.96.085135},
journal = {Physical Review B},
number = 8,
volume = 96,
place = {United States},
year = {Thu Aug 24 00:00:00 EDT 2017},
month = {Thu Aug 24 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 6 works
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:
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
Nonlocal density approximation to exchange and correlation in self-consistent bandstructure calculations: Application to Cu
journal, January 1984
- Przybylski, H.; Borstel, G.
- Solid State Communications, Vol. 49, Issue 4
Study of colloidal quantum-dot surfaces using an innovative thin-film positron 2D-ACAR method
journal, December 2005
- Eijt, Stephan W. H.; van Veen, Anton; Schut, Henk
- Nature Materials, Vol. 5, Issue 1
Positron-annihilation characteristics in an electron gas from low to high densities
journal, October 1993
- Stachowiak, Henryk; Lach, Jerzy
- Physical Review B, Vol. 48, Issue 13
Auger-Electron Emission Resulting from the Annihilation of Core Electrons with Low-Energy Positrons
journal, November 1988
- Weiss, A.; Mayer, R.; Jibaly, M.
- Physical Review Letters, Vol. 61, Issue 19
Auger electron emission initiated by the creation of valence-band holes in graphene by positron annihilation
journal, July 2017
- Chirayath, V. A.; Callewaert, V.; Fairchild, A. J.
- Nature Communications, Vol. 8, Issue 1
Positron Surface States on Clean and Oxidized Al and in Surface Vacancies
journal, January 1983
- Nieminen, R. M.; Puska, M. J.
- Physical Review Letters, Vol. 50, Issue 4
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Defect identification in semiconductors with positron annihilation: Experiment and theory
journal, November 2013
- Tuomisto, Filip; Makkonen, Ilja
- Reviews of Modern Physics, Vol. 85, Issue 4
Positron annihilation induced Auger electron spectroscopy (PAES) study of the structure of Si/H/Ge(100) interfaces
journal, May 1997
- Kim, J. H.; Wheeler, S.; Nangia, A.
- Applied Surface Science, Vol. 116
Ligand-surface interactions and surface oxidation of colloidal PbSe quantum dots revealed by thin-film positron annihilation methods
journal, February 2016
- Shi, Wenqin; Eijt, Stephan W. H.; Suchand Sandeep, C. S.
- Applied Physics Letters, Vol. 108, Issue 8
Non-local positron-electron density functional theory and the positron surface state
journal, December 1988
- Jenson, K. O.; Walker, A. B.
- Journal of Physics F: Metal Physics, Vol. 18, Issue 12
Defect spectroscopy with positrons: a general calculational method
journal, February 1983
- Puska, M. J.; Nieminen, R. M.
- Journal of Physics F: Metal Physics, Vol. 13, Issue 2
Improved generalized gradient approximation for positron states in solids
journal, April 2014
- Kuriplach, Jan; Barbiellini, Bernardo
- Physical Review B, Vol. 89, Issue 15
Impurity screening in amorphous semiconductors
journal, May 1971
- Brandt, W.; Reinheimer, J.
- Physics Letters A, Vol. 35, Issue 2
Thermal activation measurement of positron binding energies at surfaces
journal, September 1979
- Mills, Allen P.
- Solid State Communications, Vol. 31, Issue 9
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
Enhancement models of momentum densities of annihilating electron-positron pairs: The many-body picture of natural geminals
journal, January 2014
- Makkonen, Ilja; Ervasti, Mikko M.; Siro, Topi
- Physical Review B, Vol. 89, Issue 4
Nonlocal effects in the electron-positron interaction in metals
journal, April 2001
- Rubaszek, A.; Szotek, Z.; Temmerman, W. M.
- Physical Review B, Vol. 63, Issue 16
Predominance of multielectron processes contributing to the intrinsic spectra of low-energy Auger transitions in copper and gold
journal, October 2011
- Mukherjee, S. F.; Shastry, K.; Weiss, A. H.
- Physical Review B, Vol. 84, Issue 15
Non-Local Electron-Positron Enhancement Factors in Solids
journal, April 1999
- Rubaszek, A.; Szotek, Z.; Temmerman, W. M.
- Acta Physica Polonica A, Vol. 95, Issue 4
Proposed Parameter-Free Model for Interpreting the Measured Positron Annihilation Spectra of Materials Using a Generalized Gradient Approximation
journal, April 2015
- Barbiellini, Bernardo; Kuriplach, Jan
- Physical Review Letters, Vol. 114, Issue 14
Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional
journal, March 2017
- Buda, I. G.; Lane, C.; Barbiellini, B.
- Scientific Reports, Vol. 7, Issue 1
Positron states at a lithium-adsorbed Al(100) surface: Two-component density functional theory simulation
journal, March 2015
- Hagiwara, Satoshi; Hu, Chunping; Watanabe, Kazuyuki
- Physical Review B, Vol. 91, Issue 11
Measurement of the Positron Surface-State Lifetime for Al
journal, March 1984
- Lynn, K. G.; Frieze, W. E.; Schultz, Peter J.
- Physical Review Letters, Vol. 52, Issue 13
Electronic coupling of colloidal CdSe nanocrystals monitored by thin-film positron-electron momentum density methods
journal, March 2009
- Eijt, S. W. H.; Mijnarends, P. E.; van Schaarenburg, L. C.
- Applied Physics Letters, Vol. 94, Issue 9
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016
- Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
- Nature Chemistry, Vol. 8, Issue 9
Angle-Resolved Spectroscopy of Positronium Emission from a Cu(110) Surface
journal, November 2016
- Jones, A. C. L.; Rutbeck-Goldman, H. J.; Hisakado, T. H.
- Physical Review Letters, Vol. 117, Issue 21
Auger-Mediated Sticking of Positrons to Surfaces: Evidence for a Single-Step Transition from a Scattering State to a Surface Image Potential Bound State
journal, June 2010
- Mukherjee, S.; Nadesalingam, M. P.; Guagliardo, P.
- Physical Review Letters, Vol. 104, Issue 24
Surface Analysis and Atomic Physics with Slow Positron Beams
journal, October 1982
- Mills, A. P.
- Science, Vol. 218, Issue 4570
First-principles method for impurities in quantum fluids: Positron in an electron gas
journal, July 2010
- Drummond, N. D.; López Ríos, P.; Pickard, C. J.
- Physical Review B, Vol. 82, Issue 3
Theory of Semiconductor Response to Charged Particles
journal, October 1970
- Brandt, Werner; Reinheimer, Julian
- Physical Review B, Vol. 2, Issue 8
Positron annihilation in II-VI compound semiconductors: theory
journal, October 1994
- Plazaola, F.; Seitsonen, A. P.; Puska, M. J.
- Journal of Physics: Condensed Matter, Vol. 6, Issue 42
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Modeling the momentum distributions of annihilating electron-positron pairs in solids
journal, January 2006
- Makkonen, I.; Hakala, M.; Puska, M. J.
- Physical Review B, Vol. 73, Issue 3
Theory of Metal Surfaces: Induced Surface Charge and Image Potential
journal, April 1973
- Lang, N. D.; Kohn, W.
- Physical Review B, Vol. 7, Issue 8
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
Positron-annihilation-induced ion desorption from
journal, May 2014
- Tachibana, T.; Hirayama, T.; Nagashima, Y.
- Physical Review B, Vol. 89, Issue 20
Experimental determination of the state-dependent enhancement of the electron-positron momentum density in solids
journal, September 2010
- Laverock, J.; Haynes, T. D.; Alam, M. A.
- Physical Review B, Vol. 82, Issue 12
Quantum Monte Carlo Study of a Positron in an Electron Gas
journal, November 2011
- Drummond, N. D.; López Ríos, P.; Needs, R. J.
- Physical Review Letters, Vol. 107, Issue 20
Direct Observation of the Surface Segregation of Cu in Pd by Time-Resolved Positron-Annihilation-Induced Auger Electron Spectroscopy
journal, November 2010
- Mayer, J.; Hugenschmidt, C.; Schreckenbach, K.
- Physical Review Letters, Vol. 105, Issue 20
Positron annihilation induced Auger electron spectroscopy studies of submonolayer Au on Cu(100): Direct evidence for positron localization at sites containing Au atoms
journal, March 1994
- Lee, K. H.; Yang, Gimo; Koymen, A. R.
- Physical Review Letters, Vol. 72, Issue 12
Exact high-density results for the positron correlation energy and annihilation rate in a homogeneous electron gas
journal, September 1978
- Arponen, J.
- Journal of Physics C: Solid State Physics, Vol. 11, Issue 17
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
Short-Range Correlations and Electron-Gas Response Functions
journal, May 1973
- Kimball, J. C.
- Physical Review A, Vol. 7, Issue 5
Electron-positron annihilation characteristics at a metal surface: simple metals
journal, November 1993
- Rubaszek, A.; Kiejna, A.; Daniuk, S.
- Journal of Physics: Condensed Matter, Vol. 5, Issue 44
Electron and positron response to atomic defects in solids: A theoretical study of the monovacancy and divacancy in aluminum
journal, April 1983
- Chakraborty, Bulbul; Siegel, R. W.
- Physical Review B, Vol. 27, Issue 8
Positron surface state as a spectroscopic probe for characterizing surfaces of topological insulator materials
journal, September 2016
- Callewaert, Vincent; Shastry, K.; Saniz, Rolando
- Physical Review B, Vol. 94, Issue 11
Local density calculation of positron annihilation in metals
journal, December 1989
- Jensen, K. O.
- Journal of Physics: Condensed Matter, Vol. 1, Issue 51
Surface states and annihilation characteristics of positrons trapped at the (100) and (111) surfaces of silicon
journal, October 2004
- Fazleev, N. G.; Fry, J. L.; Weiss, A. H.
- Physical Review B, Vol. 70, Issue 16
Nonlocal density approximation to exchange and correlation: Ground state properties of solid copper and vanadium
journal, November 1984
- Przybylski, H.; Borstel, G.
- Solid State Communications, Vol. 52, Issue 8
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
Electron-positron interaction in jellium
journal, June 1990
- Stachowiak, Henryk
- Physical Review B, Vol. 41, Issue 18
Electron-positron enhancement factors at a metal surface: Aluminum
journal, November 1991
- Rubaszek, Anna
- Physical Review B, Vol. 44, Issue 19
Local-density approach for calculation of electron-positron enhancement in transition metals
journal, September 1987
- Jarlborg, T.; Singh, A. K.
- Physical Review B, Vol. 36, Issue 9
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
Descriptions of exchange and correlation effects in inhomogeneous electron systems
journal, October 1979
- Gunnarsson, O.; Jonson, M.; Lundqvist, B. I.
- Physical Review B, Vol. 20, Issue 8
Positron states in vacancies and voids
journal, April 1991
- Dunn, G. M.; Jensen, K. O.; Walker, A. B.
- Journal of Physics: Condensed Matter, Vol. 3, Issue 13
Surface states and annihilation characteristics of positrons trapped at the oxidized Cu(100) surface
journal, June 2013
- Fazleev, N. G.; Weiss, A. H.
- Journal of Physics: Conference Series, Vol. 443
Nonlocal electron-positron correlations in solids within the weighted density approximation
journal, November 1998
- Rubaszek, A.; Szotek, Z.; Temmerman, W. M.
- Physical Review B, Vol. 58, Issue 17
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Exact high-density results for the positron correlation energy and annihilation rate in a homogeneous electron gas
journal, January 1979
- Arponen, J.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 1
Theory of Semiconductor Response to Charged Particles
journal, August 1971
- Brandt, Werner; Reinheimer, Julian
- Physical Review B, Vol. 4, Issue 4
Defect spectroscopy with positrons: a general calculational method
journal, May 1983
- Puska, M. J.; Nieminen, R. M.
- Journal of Physics F: Metal Physics, Vol. 13, Issue 5
Auger mediated quantum sticking of positrons to surfaces: Evidence for single step transition from a scattering state to a surface image potential bound state
text, January 2010
- Mukherjee, S.; Nadesalingam, M. P.; Guagliardo, P.
- arXiv
Experimental determination of the state-dependent enhancement of the electron-positron momentum density in solids
text, January 2010
- Laverock, J.; Haynes, T. D.; Alam, M. A.
- arXiv
Quantum Monte Carlo Study of a Positron in an Electron Gas
text, January 2011
- Drummond, N. D.; Rios, P. Lopez; Pickard, C. J.
- arXiv
Enhancement models of momentum densities of annihilating electron-positron pairs: the many-body picture of natural geminals
text, January 2013
- Makkonen, Ilja; Ervasti, Mikko M.; Siro, Topi
- arXiv
Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- arXiv
Modeling the momentum distributions of annihilating electron-positron pairs in solids
text, January 2005
- Makkonen, I.; Hakala, M.; Puska, M. J.
- arXiv
Works referencing / citing this record:
Positron induced electron emission from graphite
conference, January 2019
- Fairchild, A. J.; Chirayath, V. A.; Gladen, R. W.
- INTERNATIONAL CONFERENCE ON SCIENCE AND APPLIED SCIENCE (ICSAS) 2019, AIP Conference Proceedings