Influence of interfaces on the phonon density of states of nanoscale metallic multilayers: Phonon confinement and localization
Abstract
Here, isotope-selective 57Fe nuclear resonant inelastic x-ray scattering (NRIXS) measurements and atomic-layer resolved density functional theory (DFT) calculations were used to investigate the effect of interfaces on the vibrational (phonon) density of states (VDOS) of (001)-oriented nanoscale Fe/Ag and Fe/Cr multilayers. The multilayers in the experiment contained isotopically enriched 57Fe monolayers as probe layers located either at the Fe/Ag or Fe/Cr interfaces or in the center of the Fe films. This allows probing of the vibrational ynamics of Fe sites either at the buried interfaces or in the center of the Fe films. For Fe/Ag multilayers, distinct differences were observed experimentally between the Fe-partial VDOS at the interface and in the center. At the Fe/Ag interface, the high-energy longitudinal-acoustic (LA) phonon peak of Fe near ~35 meV is suppressed and slightly shifted to lower energy, and the low-energy part of the VDOS below ~20 meV is drastically enhanced, as compared to the Fe-specific VDOS in the center Fe layers or in bulk Fe. Similar phenomena are found to a less degree in the Fe/Cr multilayers. The measured Fe-partial VDOS was used to determine the Fe site-selective vibrational thermodynamic properties of the multilayers. Our theoretical findings for the layer-dependent VDOS ofmore »
- Authors:
-
- Univ. of Duisburg-Essen, Duisburg (Germany)
- Univ. of Central Florida, Orlando, FL (United States); Brewton-Parker College, Mount Vernon, GA (United States)
- Argonne National Lab. (ANL), Lemont, IL (United States)
- California Inst. of Technology (CalTech), Pasadena, CA (United States)
- Univ. of Central Florida, Orlando, FL (United States)
- Univ. of Central Florida, Orlando, FL (United States); Fritz-Haber Institute of the Max Planck Society, Berlin (Germany)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1464638
- Alternate Identifier(s):
- OSTI ID: 1461030
- Grant/Contract Number:
- AC02-06CH11357; FG02-07ER46354
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 2; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
Citation Formats
Keune, W., Hong, Sampyo, Hu, M. Y., Zhao, J., Toellner, T. S., Alp, E. E., Sturhahn, W., Rahman, T. S., and Cuenya, B. Roldan. Influence of interfaces on the phonon density of states of nanoscale metallic multilayers: Phonon confinement and localization. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.024308.
Keune, W., Hong, Sampyo, Hu, M. Y., Zhao, J., Toellner, T. S., Alp, E. E., Sturhahn, W., Rahman, T. S., & Cuenya, B. Roldan. Influence of interfaces on the phonon density of states of nanoscale metallic multilayers: Phonon confinement and localization. United States. https://doi.org/10.1103/PhysRevB.98.024308
Keune, W., Hong, Sampyo, Hu, M. Y., Zhao, J., Toellner, T. S., Alp, E. E., Sturhahn, W., Rahman, T. S., and Cuenya, B. Roldan. Fri .
"Influence of interfaces on the phonon density of states of nanoscale metallic multilayers: Phonon confinement and localization". United States. https://doi.org/10.1103/PhysRevB.98.024308. https://www.osti.gov/servlets/purl/1464638.
@article{osti_1464638,
title = {Influence of interfaces on the phonon density of states of nanoscale metallic multilayers: Phonon confinement and localization},
author = {Keune, W. and Hong, Sampyo and Hu, M. Y. and Zhao, J. and Toellner, T. S. and Alp, E. E. and Sturhahn, W. and Rahman, T. S. and Cuenya, B. Roldan},
abstractNote = {Here, isotope-selective 57Fe nuclear resonant inelastic x-ray scattering (NRIXS) measurements and atomic-layer resolved density functional theory (DFT) calculations were used to investigate the effect of interfaces on the vibrational (phonon) density of states (VDOS) of (001)-oriented nanoscale Fe/Ag and Fe/Cr multilayers. The multilayers in the experiment contained isotopically enriched 57Fe monolayers as probe layers located either at the Fe/Ag or Fe/Cr interfaces or in the center of the Fe films. This allows probing of the vibrational ynamics of Fe sites either at the buried interfaces or in the center of the Fe films. For Fe/Ag multilayers, distinct differences were observed experimentally between the Fe-partial VDOS at the interface and in the center. At the Fe/Ag interface, the high-energy longitudinal-acoustic (LA) phonon peak of Fe near ~35 meV is suppressed and slightly shifted to lower energy, and the low-energy part of the VDOS below ~20 meV is drastically enhanced, as compared to the Fe-specific VDOS in the center Fe layers or in bulk Fe. Similar phenomena are found to a less degree in the Fe/Cr multilayers. The measured Fe-partial VDOS was used to determine the Fe site-selective vibrational thermodynamic properties of the multilayers. Our theoretical findings for the layer-dependent VDOS of the multilayers are in qualitative agreement with the experimental results obtained by NRIXS. For Fe/Ag multilayers, which are characterized by a large atomic mass ratio, the experimental and theoretical results demonstrate phonon confinement in the Fe layers and phonon localization at the Fe/Ag interfaces due to the energy mismatch between Ag and Fe LA phonons. These phenomena are reduced or suppressed in the Fe/Cr multilayers with their about equal atomic masses. Moreover, direction-projected Fe VDOS along the (nearly in-plane) incident x-ray beam was computed in order to address the intrinsic vibrational anisotropy of the Fe/Ag multilayer. We have also performed spin-resolved electronic band structure (DFT) calculations, predicting an enhanced magnetic moment (μFe = 2.8μB) of the interfacial Fe atoms and a high electron spin polarization (79%) at the Fermi energy for the Fe/Ag interface, as compared to the case of Fe center layers. This is a result of charge transfer from Fe to Ag at the interface. On the contrary, Cr tends to donate electrons to Fe, thus reducing the interfacial Fe moment (μFe = 1.9μB). This implies strong chemical bonding at the Fe/Ag and Fe/Cr interfaces, affecting the interfacial VDOS.},
doi = {10.1103/PhysRevB.98.024308},
journal = {Physical Review B},
number = 2,
volume = 98,
place = {United States},
year = {2018},
month = {7}
}
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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
Interface-induced superconductivity and strain-dependent spin density waves in FeSe/SrTiO3 thin films
journal, May 2013
- Tan, Shiyong; Zhang, Yan; Xia, Miao
- Nature Materials, Vol. 12, Issue 7
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Magnetic hyperfine fields near the Fe / Cr (100, 110) interface studied by CEMS
journal, April 1990
- Landes, J.; Sauer, Ch.; Brand, R. A.
- Journal of Magnetism and Magnetic Materials, Vol. 86, Issue 1
Phonon damping in thin films of Fe
journal, July 1999
- Röhlsberger, R.; Sturhahn, W.; Toellner, T. S.
- Journal of Applied Physics, Vol. 86, Issue 1
Structures and magnetic properties of Fe/Ag multilayer films prepared by sputtering and ultrahigh‐vacuum depositions
journal, April 1988
- Kozono, Y.; Komuro, M.; Narishige, S.
- Journal of Applied Physics, Vol. 63, Issue 8
Nuclear resonant inelastic absorption of synchrotron radiation in an anisotropic single crystal
journal, October 1998
- Kohn, V. G.; Chumakov, A. I.; Rüffer, R.
- Physical Review B, Vol. 58, Issue 13
Ultra-Low Thermal Conductivity in W/Al2O3 Nanolaminates
journal, February 2004
- Costescu, R. M.
- Science, Vol. 303, Issue 5660
High-energy phonon confinement in nanoscale metallic multilayers
journal, April 2008
- Roldan Cuenya, B.; Keune, W.; Peters, R.
- Physical Review B, Vol. 77, Issue 16
Energy Dependence of Nuclear Recoil Measured with Incoherent Nuclear Scattering of Synchrotron Radiation
journal, June 1995
- Chumakov, A. I.; Rüffer, R.; Grünsteudel, H.
- Europhysics Letters (EPL), Vol. 30, Issue 7
Diffuse mismatch model of thermal boundary conductance using exact phonon dispersion
journal, November 2005
- Reddy, Pramod; Castelino, Kenneth; Majumdar, Arun
- Applied Physics Letters, Vol. 87, Issue 21
Phonon Density of States Measured by Inelastic Nuclear Resonant Scattering
journal, May 1995
- Sturhahn, W.; Toellner, T. S.; Alp, E. E.
- Physical Review Letters, Vol. 74, Issue 19
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Sound and heat revolutions in phononics
journal, November 2013
- Maldovan, Martin
- Nature, Vol. 503, Issue 7475
Thermal boundary resistance
journal, July 1989
- Swartz, E. T.; Pohl, R. O.
- Reviews of Modern Physics, Vol. 61, Issue 3, p. 605-668
Confined Phonons in Metallic Superlattices: Raman Study of Co/Ru
journal, September 1996
- Grimsditch, M.; Mattson, J. E.; Sowers, C. H.
- Physical Review Letters, Vol. 77, Issue 10
Vibrational thermodynamics of materials
journal, May 2010
- Fultz, Brent
- Progress in Materials Science, Vol. 55, Issue 4
Noncollinear and collinear magnetic structures in exchange coupled Fe/Cr(001) superlattices
journal, December 1995
- Schreyer, A.; Ankner, J. F.; Zeidler, Th.
- Physical Review B, Vol. 52, Issue 22
Phonon density of states in Fe/Cr(001) superlattices and Tb–Fe thin-film alloys
journal, June 1999
- Sturhahn, W.; Roehlsberger, R.; Alp, E. E.
- Journal of Magnetism and Magnetic Materials, Vol. 198-199
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Atomic vibrations in iron nanoclusters: Nuclear resonant inelastic x-ray scattering and molecular dynamics simulations
journal, November 2007
- Roldan Cuenya, B.; Naitabdi, A.; Croy, J.
- Physical Review B, Vol. 76, Issue 19
Narrow Low-Frequency Spectrum and Heat Management by Thermocrystals
journal, January 2013
- Maldovan, Martin
- Physical Review Letters, Vol. 110, Issue 2
Interface modeling in Cr/Fe/Cr sandwiches studied by CEMS
journal, July 2001
- Kubik, M.; Ślęzak, T.; Przybylski, M.
- Vacuum, Vol. 63, Issue 1-2
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3
journal, November 2014
- Lee, J. J.; Schmitt, F. T.; Moore, R. G.
- Nature, Vol. 515, Issue 7526
Comment on “The growth of Fe overlayers on Ag(100)” by G.C. Smith, H.A. Padmore and C. Norris
journal, July 1986
- Jonker, B. T.; Prinz, G. A.
- Surface Science, Vol. 172, Issue 3
Effect of phonon confinement on the thermoelectric figure of merit of quantum wells
journal, December 1998
- Balandin, Alexander; Wang, Kang L.
- Journal of Applied Physics, Vol. 84, Issue 11
Vibrational thermodynamics of nanocrystalline alloy from nuclear inelastic scattering
journal, October 2010
- Stankov, S.; Miglierini, M.; Chumakov, A. I.
- Physical Review B, Vol. 82, Issue 14
Thin-film thermoelectric devices with high room-temperature figures of merit
journal, October 2001
- Venkatasubramanian, Rama; Siivola, Edward; Colpitts, Thomas
- Nature, Vol. 413, Issue 6856, p. 597-602
Magnetism of Epitaxial bcc Iron on Ag(001) Observed by Spin-Polarized Photoemission
journal, November 1987
- Stampanoni, M.; Vaterlaus, A.; Aeschlimann, M.
- Physical Review Letters, Vol. 59, Issue 21
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
Phonons in nanocrystalline
journal, January 1998
- Frase, H.; Fultz, B.; Robertson, J. L.
- Physical Review B, Vol. 57, Issue 2
First-principles study of fcc-Ag/bcc-Fe interfaces
journal, June 2013
- Lu, Song; Hu, Qing-Miao; Punkkinen, Marko P. J.
- Physical Review B, Vol. 87, Issue 22
Mössbauer-effect investigation of the Fe(001)/Ag(001) interface
journal, July 1993
- Schurer, P. J.; Celinski, Z.; Heinrich, B.
- Physical Review B, Vol. 48, Issue 4
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
Hypersonic Phononic Crystals
journal, March 2005
- Gorishnyy, T.; Ullal, C. K.; Maldovan, M.
- Physical Review Letters, Vol. 94, Issue 11
Interface roughness in Fe(100)/Cr film structures studied by CEMS
journal, August 1996
- Klinkhammer, F.; Sauer, Ch.; Tsymbal, E. Yu.
- Journal of Magnetism and Magnetic Materials, Vol. 161
Quantum Dot Superlattice Thermoelectric Materials and Devices
journal, September 2002
- Harman, T. C.
- Science, Vol. 297, Issue 5590
Mössbauer effect study of charge and spin transfer in Fe-Cr
journal, April 1981
- Dubiel, S. M.; Zukrowski, J.
- Journal of Magnetism and Magnetic Materials, Vol. 23, Issue 2
Observation of Nuclear Resonant Scattering Accompanied by Phonon Excitation Using Synchrotron Radiation
journal, May 1995
- Seto, M.; Yoda, Y.; Kikuta, S.
- Physical Review Letters, Vol. 74, Issue 19
Enhancement of the c_{11} elastic constant of Ag/Pd superlattice films as determined from longitudinal guided modes
journal, September 1990
- Dutcher, John; Lee, Sukmock; Kim, Jeha
- Physical Review Letters, Vol. 65, Issue 10
Beating the amorphous limit in thermal conductivity by superlattices design
journal, September 2015
- Mizuno, Hideyuki; Mossa, Stefano; Barrat, Jean-Louis
- Scientific Reports, Vol. 5, Issue 1
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
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Improved Thermoelectric Power Factor in Metal-Based Superlattices
journal, March 2004
- Vashaee, Daryoosh; Shakouri, Ali
- Physical Review Letters, Vol. 92, Issue 10
Epitaxial growth, alloying and magnetic structure of interfaces in Fe/Cr (001) superlattices
journal, February 2002
- Uzdin, V.; Keune, W.; Walterfang, M.
- Journal of Magnetism and Magnetic Materials, Vol. 240, Issue 1-3
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Ultralow Thermal Conductivity of Multilayers with Highly Dissimilar Debye Temperatures
journal, April 2014
- Dechaumphai, Edward; Lu, Dylan; Kan, Jimmy J.
- Nano Letters, Vol. 14, Issue 5
Optimized epitaxial growth of Fe on Ag(001)
journal, August 1997
- Bürgler, D. E.; Schmidt, C. M.; Schaller, D. M.
- Physical Review B, Vol. 56, Issue 7
Calculation of phonon dispersion curves by the direct method
conference, January 1999
- Parlinski, Krzysztof
- Neutrons and numerical methods, AIP Conference Proceedings
Phonon Dominated Heat Conduction Normal to Mo/Si Multilayers with Period below 10 nm
journal, May 2012
- Li, Zijian; Tan, Si; Bozorg-Grayeli, Elah
- Nano Letters, Vol. 12, Issue 6
The stability of ionic crystal surfaces
journal, November 1979
- Tasker, P. W.
- Journal of Physics C: Solid State Physics, Vol. 12, Issue 22
multilayers from first principles
journal, November 2006
- Sternik, Małgorzata; Parlinski, Krzysztof; Korecki, Józef
- Physical Review B, Vol. 74, Issue 19
Localized phonon modes in Fe-Pd multilayer structures
journal, December 1986
- Baumgart, P.; Hillebrands, B.; Mock, R.
- Physical Review B, Vol. 34, Issue 12
Fe /Cr interface magnetism: Correlation between hyperfine fields and magnetic moments
journal, February 2001
- Uzdin, V. M.; Keune, W.; Schrör, H.
- Physical Review B, Vol. 63, Issue 10
Direct Evidence for Perpendicular Spin Orientations and Enhanced Hyperfine Fields in Ultrathin Fe(100) Films on Ag(100)
journal, November 1987
- Koon, N. C.; Jonker, B. T.; Volkening, F. A.
- Physical Review Letters, Vol. 59, Issue 21
Mössbauer investigation of the growth of the Fe multilayer in Fe(100)/Ag(100) structures
journal, January 1995
- Schurer, P. J.; Celinski, Z.; Heinrich, B.
- Physical Review B, Vol. 51, Issue 4
Reduction of Thermal Conductivity by Nanoscale 3D Phononic Crystal
journal, January 2013
- Yang, Lina; Yang, Nuo; Li, Baowen
- Scientific Reports, Vol. 3, Issue 1
Resonance Raman Scattering by Confined LO and TO Phonons in GaAs-AlAs Superlattices
journal, May 1985
- Sood, A. K.; Menéndez, J.; Cardona, M.
- Physical Review Letters, Vol. 54, Issue 19
Interface Vibrational Modes in GaAs-AlAs Superlattices
journal, May 1985
- Sood, A. K.; Menéndez, J.; Cardona, M.
- Physical Review Letters, Vol. 54, Issue 19
Elastic constants of Mo/Ta superlattices measured by Brillouin scattering
journal, March 1987
- Bell, J. A.; Bennett, W. R.; Zanoni, R.
- Physical Review B, Vol. 35, Issue 8
Phonons in Iron: From the Bulk to an Epitaxial Monolayer
journal, October 2007
- Stankov, S.; Röhlsberger, R.; Ślęzak, T.
- Physical Review Letters, Vol. 99, Issue 18
Atomic scale interface structure in metallic superlattices
journal, March 2007
- Uzdin, V. M.; Keune, W.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 13
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
Hypersonic phononic crystals
journal, November 2006
- Gorishnyy, Taras; Ullal, Chaitanya K.; Maldovan, Martin
- The Journal of the Acoustical Society of America, Vol. 120, Issue 5
Thermal Boundary Resistance.
journal, August 1971
- Budd, H.; Vannimenus, J.
- Physical Review Letters, Vol. 27, Issue 6
Thermal Boundary Resistance
journal, June 1971
- Budd, H.; Vannimenus, J.
- Physical Review Letters, Vol. 26, Issue 26
Comment on “the growth of Fe overlayers on Ag(100)” by G.C. Smith, H.A. Padmore and C. Norris
journal, July 1986
- Jonker, B. T.; Prinz, G. A.
- Surface Science Letters, Vol. 172, Issue 3
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3
text, January 2013
- Lee, J. J.; Schmitt, F. T.; Moore, R. G.
- arXiv
First principles phonon calculations in materials science
preprint, January 2015
- Togo, Atsushi; Tanaka, Isao
- arXiv
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- Sikora, O.; Kalt, J.; Sternik, M.
- Physical Review B, Vol. 99, Issue 13
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- Pradip, Ramu; Piekarz, Przemysław; Merkel, Dániel G.
- Karlsruhe