Electronic band structure effects in the stopping of protons in copper [Electronic band structure non-linear effects in the stopping of protons in copper]

Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.

doi:10.1103/PhysRevB.94.155403

Title: Electronic band structure effects in the stopping of protons in copper [Electronic band structure non-linear effects in the stopping of protons in copper]

Journal Article · Wed Oct 05 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.94.155403· OSTI ID:1342054

Quashie, Edwin E. ^[1]; Saha, Bidhan C. ^[1]; Correa, Alfredo A. ^[2]

Florida A&M Univ., Tallahassee, FL (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Here, we present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities v = 0.02–10a.u. where we take into account nonlinear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results are in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of ~1.5) in the velocity range v = 0.07–0.3a.u., which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping v → 0 is not as simple as phenomenological models suggest and it is plagued by band-structure effects.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; NA0002630

OSTI ID:: 1342054

Alternate ID(s):: OSTI ID: 1328545

Report Number(s):: LLNL-JRNL-680464; PRBMDO; TRN: US1701572

Journal Information:: Physical Review B, Vol. 94, Issue 15; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 49 works

Citation information provided by
Web of Science

References (53)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electronic Stopping Power in LiF from First Principles Pruneda, J. M.; Sánchez-Portal, D.; Arnau, A. Physical Review Letters, Vol. 99, Issue 23 https://doi.org/10.1103/PhysRevLett.99.235501	journal	December 2007
Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie Bethe, H. Annalen der Physik, Vol. 397, Issue 3 https://doi.org/10.1002/andp.19303970303	journal	January 1930
Nonlinear electron dynamics in metal clusters Calvayrac, F.; Reinhard, P. -G.; Suraud, E. Physics Reports, Vol. 337, Issue 6 https://doi.org/10.1016/S0370-1573(00)00043-0	journal	October 2000
Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State Lim, A.; Foulkes, W. M. C.; Horsfield, A. P. Physical Review Letters, Vol. 116, Issue 4 https://doi.org/10.1103/PhysRevLett.116.043201	journal	January 2016
Electronic stopping in insulators: a simple model Artacho, Emilio Journal of Physics: Condensed Matter, Vol. 19, Issue 27 https://doi.org/10.1088/0953-8984/19/27/275211	journal	June 2007
Accurate atomistic first-principles calculations of electronic stopping Schleife, André; Kanai, Yosuke; Correa, Alfredo A. Physical Review B, Vol. 91, Issue 1 https://doi.org/10.1103/PhysRevB.91.014306	journal	January 2015
Architecture of Qbox: A scalable first-principles molecular dynamics code Gygi, F. IBM Journal of Research and Development, Vol. 52, Issue 1.2 https://doi.org/10.1147/rd.521.0137	journal	January 2008
Electronic stopping power in a narrow band gap semiconductor from first principles Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel Physical Review B, Vol. 91, Issue 12 https://doi.org/10.1103/PhysRevB.91.125203	journal	March 2015
Ion impact stopping cross sections for various media ( Z = 3–100) Haque, A. K. F.; Patoary, M. Atiqur R.; Uddin, M. A. Molecular Physics https://doi.org/10.1080/00268976.2015.1074743	journal	September 2015
Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium Lin, Zhibin; Zhigilei, Leonid V.; Celli, Vittorio Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/PhysRevB.77.075133	journal	February 2008
Zur Bremsung rasch bewegter Teilchen beim Durchgang durch Materie Bloch, F. Annalen der Physik, Vol. 408, Issue 3 https://doi.org/10.1002/andp.19334080303	journal	January 1933
Radiation Resistance of Structural Materials of Nuclear Reactors on Irradiation with High-Energy Hydrogen and Helium Ions Komarov, F. F.; Komarov, A. F.; Pil′ko, Vl. V. Journal of Engineering Physics and Thermophysics, Vol. 86, Issue 6 https://doi.org/10.1007/s10891-013-0976-y	journal	November 2013
Electronic stopping of hydrogen ions deduced from TOF-LEIS spectra Chenakin, S. P.; Markin, S. N.; Steinbauer, E. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.nimb.2006.03.023	journal	August 2006
Molecular-orbital theory for the stopping power of atoms in the low-velocity regime: The case of helium in alkali metals Dorado, José J.; Flores, F. Physical Review A, Vol. 47, Issue 4 https://doi.org/10.1103/PhysRevA.47.3062	journal	April 1993
Experimental energy band dispersions and lifetimes for valence and conduction bands of copper using angle-resolved photoemission Knapp, J. A.; Himpsel, F. J.; Eastman, D. E. Physical Review B, Vol. 19, Issue 10 https://doi.org/10.1103/PhysRevB.19.4952	journal	May 1979
Quantum Dynamics Simulation of Electrons in Materials on High-Performance Computers Schleife, Andre; Draeger, Erik W.; Anisimov, Victor M. Computing in Science & Engineering, Vol. 16, Issue 5 https://doi.org/10.1109/MCSE.2014.55	journal	September 2014
Energy losses by slow ions and atoms to electronic excitation in solids Ferrell, T. L.; Ritchie, R. H. Physical Review B, Vol. 16, Issue 1 https://doi.org/10.1103/PhysRevB.16.115	journal	July 1977
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations Schleife, André; Draeger, Erik W.; Kanai, Yosuke The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4758792	journal	December 2012
Precise and efficient Ewald summation for periodic fast multipole method Amisaki, Takashi Journal of Computational Chemistry, Vol. 21, Issue 12 https://doi.org/10.1002/1096-987X(200009)21:12%3C1075::AID-JCC4%3E3.0.CO;2-L	journal	January 2000
Electronic effects in high-energy radiation damage in iron Zarkadoula, E.; Daraszewicz, S. L.; Duffy, D. M. Journal of Physics: Condensed Matter, Vol. 26, Issue 8 https://doi.org/10.1088/0953-8984/26/8/085401	journal	February 2014
SRIM – The stopping and range of ions in matter (2010) Ziegler, James F.; Ziegler, M. D.; Biersack, J. P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12 https://doi.org/10.1016/j.nimb.2010.02.091	journal	June 2010
Interaction of Radiation with Solids and Elementary Defect Production Lehmann, C.; Doran, Donald G. Physics Today, Vol. 31, Issue 3 https://doi.org/10.1063/1.2994975	journal	March 1978
Electronic stopping of low-energy H and He in Cu and Au investigated by time-of-flight low-energy ion scattering Markin, S. N.; Primetzhofer, D.; Spitz, M. Physical Review B, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevB.80.205105	journal	November 2009
Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids Nazarov, V. U.; Pitarke, J. M.; Takada, Y. Physical Review B, Vol. 76, Issue 20 https://doi.org/10.1103/PhysRevB.76.205103	journal	November 2007
Interaction of slow ions with matter Echenique, P. M.; Nagy, I.; Arnau, A. International Journal of Quantum Chemistry, Vol. 36, Issue S23 https://doi.org/10.1002/qua.560360854	journal	April 1989
Energetics of intrinsic point defects in $Zr Si O_{4}$ Pruneda, J. M.; Artacho, Emilio Physical Review B, Vol. 71, Issue 9 https://doi.org/10.1103/PhysRevB.71.094113	journal	March 2005
Electronic damping of atomic dynamics in irradiation damage of metals Mason, D. R.; le Page, J.; Race, C. P. Journal of Physics: Condensed Matter, Vol. 19, Issue 43 https://doi.org/10.1088/0953-8984/19/43/436209	journal	September 2007
Time-dependent density-functional calculation of the stopping power for protons and antiprotons in metals Quijada, M.; Borisov, A. G.; Nagy, I. Physical Review A, Vol. 75, Issue 4 https://doi.org/10.1103/PhysRevA.75.042902	journal	April 2007
Semi-empirical model for stopping cross sections of p, α and Li ions Alfaz Uddin, M.; Fazlul Haque, A. K.; Talukder, Tanvir I. The European Physical Journal D, Vol. 67, Issue 10 https://doi.org/10.1140/epjd/e2013-40164-8	journal	October 2013
Adequacy of damped dynamics to represent the electron-phonon interaction in solids Caro, A.; Correa, A. A.; Tamm, A. Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevB.92.144309	journal	October 2015
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
The treatment of electronic excitations in atomistic models of radiation damage in metals Race, C. P.; Mason, D. R.; Finnis, M. W. Reports on Progress in Physics, Vol. 73, Issue 11 https://doi.org/10.1088/0034-4885/73/11/116501	journal	October 2010
Quantum Theory of the Electron Liquid Giuliani, Gabriele; Vignale, Giovanni https://doi.org/10.1017/CBO9780511619915	book	August 2012
Electronic interaction of very slow light ions in Au: Electronic stopping and electron emission Markin, S. N.; Primetzhofer, D.; Prusa, S. Physical Review B, Vol. 78, Issue 19 https://doi.org/10.1103/PhysRevB.78.195122	journal	November 2008
Velocity dependence of the energy loss of very slow proton and deuteron beams in Cu and Ag Cantero, E. D.; Lantschner, G. H.; Eckardt, J. C. Physical Review A, Vol. 80, Issue 3 https://doi.org/10.1103/PhysRevA.80.032904	journal	September 2009
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics Andrade, Xavier; Castro, Alberto; Zueco, David Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800518j	journal	March 2009
Stopping power in nonideal and strongly coupled plasmas Morawetz, K.; Röpke, G. Physical Review E, Vol. 54, Issue 4 https://doi.org/10.1103/PhysRevE.54.4134	journal	October 1996
Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations Duffy, D. M.; Rutherford, A. M. Journal of Physics: Condensed Matter, Vol. 19, Issue 1 https://doi.org/10.1088/0953-8984/19/1/016207	journal	December 2006
Publisher's Note: Threshold effect in the energy loss of slow protons and deuterons channeled in Au crystals [Phys. Rev. A 75 , 010901 (2007)] Figueroa, E. A.; Cantero, E. D.; Eckardt, J. C. Physical Review A, Vol. 75, Issue 1 https://doi.org/10.1103/PhysRevA.75.019905	journal	January 2007
Role of $d$ electrons in electronic stopping of slow light ions Goebl, D.; Roth, D.; Bauer, P. Physical Review A, Vol. 87, Issue 6 https://doi.org/10.1103/PhysRevA.87.062903	journal	June 2013
The Dielectric Wall Accelerator Caporaso, George J.; Chen, Yu-Jiuan; Sampayan, Stephen E. Reviews of Accelerator Science and Technology, Vol. 02, Issue 01 https://doi.org/10.1142/S1793626809000235	journal	January 2009
Erratum: Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage [Phys. Rev. Lett. 108 , 213201 (2012)] Correa, Alfredo A.; Kohanoff, Jorge; Artacho, Emilio Physical Review Letters, Vol. 109, Issue 6 https://doi.org/10.1103/PhysRevLett.109.069901	journal	August 2012
Wake shifts in electron states on swift ions passing through solids Tehada, J.; Echenique, P. M.; Crawford, O. H. Nuclear Instruments and Methods, Vol. 170, Issue 1-3 https://doi.org/10.1016/0029-554X(80)91020-4	journal	March 1980
The Capture of Negative Mesotrons in Matter Fermi, E.; Teller, E. Physical Review, Vol. 72, Issue 5 https://doi.org/10.1103/PhysRev.72.399	journal	September 1947
Atomic and ionic impact phenomena on metal surfaces Gomer, Robert Journal of the Franklin Institute, Vol. 281, Issue 3 https://doi.org/10.1016/0016-0032(66)90022-6	journal	March 1966
The Dielectric Wall Accelerator Caporaso, George J.; Chen, Yu-Jiuan; Sampayan, Stephen E. Reviews of Accelerator Science and Technology https://doi.org/10.1142/9789814299350_0012	book	December 2009
Electronic stopping power in a narrow band gap semiconductor from first principles Ullah, R.; Corsetti, F.; Sánchez-Portal, D. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.11124	text	January 2015
Accurate atomistic first-principles calculations of electronic stopping André, Schleife,; Yosuke, Kanai,; Alfredo, Correa, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/bmjt-0347	text	January 2015
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations Erik, Draeger,; André, Schleife,; Yosuke, Kanai, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/x5ha-5k10	text	January 2012
Atomic and Ionic Impact Phenomena on Metal Surfaces Datz, Sheldon Nuclear Science and Engineering, Vol. 25, Issue 2 https://doi.org/10.13182/nse66-a17747	journal	June 1966
Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids Nazarov, V. U.; Pitarke, J. M.; Takada, Y. arXiv https://doi.org/10.48550/arxiv.0710.3963	text	January 2007
Electronic stopping power in a narrow band gap semiconductor from first principles Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel arXiv https://doi.org/10.48550/arxiv.1410.6642	text	January 2014

Cited By (5)

Heavy ion ranges from first-principles electron dynamics Sand, Andrea E.; Ullah, Rafi; Correa, Alfredo A. npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0180-5	journal	April 2019
Effect of resonant coherent excitation on the electronic stopping of slow channeled ions Li, Chang-Kai; Liu, Sheng; Cao, Qiang Physical Review A, Vol. 100, Issue 5 https://doi.org/10.1103/physreva.100.052707	journal	November 2019
Electronic energy-loss mechanisms for H, He, and Ne in TiN Sortica, M. A.; Paneta, V.; Bruckner, B. Physical Review A, Vol. 96, Issue 3 https://doi.org/10.1103/physreva.96.032703	journal	September 2017
Electronic stopping and proton dynamics in InP, GaP, and In0.5Ga0.5P from first principles Lee, Cheng-Wei; Schleife, André The European Physical Journal B, Vol. 91, Issue 10 https://doi.org/10.1140/epjb/e2018-90204-8	journal	October 2018
Electronic stopping and proton dynamics in InP, GaP, and In$_{0.5}$Ga$_{0.5}$P from first principles Lee, Cheng-Wei; Schleife, André arXiv https://doi.org/10.48550/arxiv.1803.10182	text	January 2018

Similar Records

Electronic stopping power of protons and alpha particles in nickel

Journal Article · Mon Dec 10 00:00:00 EST 2018 · Physical Review B · OSTI ID:1342054

Quashie, Edwin E.; Correa, Alfredo A.

Absence of a {open_quote}{open_quote}Threshold Effect{close_quote}{close_quote} in the Energy Loss of Slow Protons Traversing Large-Band-Gap Insulators

Journal Article · Sat Nov 01 00:00:00 EST 1997 · Physical Review Letters · OSTI ID:1342054

Eder, K; Semrad, D; Bauer, P; +7 more

Adiabatic perturbation theory of electronic stopping in insulators

Journal Article · Thu Jun 02 00:00:00 EDT 2016 · Physical Review B · OSTI ID:1342054

Horsfield, Andrew P.; Lim, Anthony; Foulkes, W. M. C.; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
73 NUCLEAR PHYSICS AND RADIATION PHYSICS

Title: Electronic band structure effects in the stopping of protons in copper [Electronic band structure non-linear effects in the stopping of protons in copper]

Citation Formats

References (53)

Cited By (5)

Similar Records

Related Subjects