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Vibrational spectra of a−Ta2O5: A first-principles investigation

Luigi Giacomazzi*

Paolo Umari

  • *Contact author: giacomazzi@iom.cnr.it
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Phys. Rev. Materials 10, 095601 – Published 17 September, 2026

DOI: https://doi.org/10.1103/65c6-xfqn

Abstract

We present a first-principles study of the vibrational spectra, i.e., vibrational density of states (VDOS) and infrared (IR) and Raman spectra, of amorphous tantala (a−Ta2O5). Three model structures of up to 336 atoms in size have been generated by means of classical and ab initio molecular dynamics and subsequently used for a series of ab initio calculations of the vibrational modes and the relevant Raman and IR coupling tensors. For the assessment of size-dependent effects on the calculated vibrational spectra, we employed a machine-learned potential that enabled the calculation of the VDOS with ab initio accuracy for models containing up to a few thousand atoms. Raman and IR coupling tensors have been analyzed in a local reference frame, which provides direct insight into correlations with local structural parameters like the Ta–O–Ta angles and O–Ta bond lengths. Fair agreement is recorded with available experimental dielectric functions and Raman spectra for both the largest model structure and the fully ab initio generated model, in contrast with a third model, the Raman spectrum of which may appear to represent a structure approaching the onset of crystallization. In this study, we confirm that the vibrational modes above ∼550cm−1 consist mainly of Ta–O stretching motion of O atoms; meanwhile, Ta motion gives a major contribution to the VDOS only below ∼200cm−1. The vibrational modes underlying the main Raman peak at ∼670cm−1 are related to Ta–O bond stretching motions, and a major contribution to the peak appears to come from twofold-coordinated O atoms, whereas the Raman weight of threefold-coordinated O atoms is maximized in the range ∼500–550cm−1. Moreover, an analysis of the twofold-coordinated O contribution to the VDOS—resolved into rocking, bending, and stretching components—shows that, beyond ∼550cm−1, the rocking and bending contributions vanish, leaving stretching as the dominant mode. Above 400cm−1, the contribution of threefold-coordinated O atoms to the VDOS is essentially given by an in-plane Ta–O stretching motion which exhibits maxima around 450–500cm−1, while oxygen out-of-plane motion is relevant mostly around 300cm−1. Finally, by means of further local projectional analysis, we infer that vibrational modes with frequencies above 550cm−1 feature mostly asymmetric and symmetric stretching modes of TaOn (n=5,6,7) polyhedra. The latter decomposition allows us to explain the origin of the experimental Raman band above ∼780cm−1.

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References (100)

  1. V. Dimitrov and K. Takayuki, Classification of simple oxides: A polarizability approach, J. Solid State Chem. 163, 100 (2002).
  2. B. Rayner, H. Niimi, R. Johnson, B. Therrien, G. Lucovsky, and F. L. Galeener, Spectroscopic evidence for a network structure in plasma-deposited Ta2O5 films for microelectronic applications, AIP Conf. Proc. 550, 149 (2001).
  3. J. Zhao, X. Du, X. Liu, W. Kang, J. Wang, Z. Ye, L. Fang, and M. Zhou, Crystal structure, stability, and metal-insulator-metal transitions in tantalum oxides: Implication for memristive devices, J. Phys. Chem. C 128, 14420 (2024).
  4. J. P. Strachan, A. C. Torrezan, G. Medeiros-Ribeiro, and R. S. Williams, Measuring the switching dynamics and energy efficiency of tantalum oxide memristors, Nanotechnology 22, 505402 (2011).
  5. B. D. Mohapatra and G. D. Sulka, Review of anodic tantalum oxide nanostructures: From morphological design to emerging applications, ACS Appl. Nano Mater. 7, 13865 (2024).
  6. S. Pal, R. Kamparath, V. Subrahmanyam, N. Sharma, A. Biswas, R. Singh, S. Tiwari, Y. P. Kumar, and N. Benerji, Sol-gel dip coating of Ta2O5/SiO2 anti-reflection films on fused silica for developing laser optics with high laser induced damage threshold, J. Sol-Gel Sci. Technol. 115, 115 (2025).
  7. T. Sertel, N. A. Sonmez, S. S. Cetin, and S. Ozcelik, Influences of annealing temperature on anti-reflective performance of amorphous Ta2O5 thin films, Ceram. Int. 45, 11 (2019).
  8. C. Zhang, L. Chen, Z. Lin, J. Song, D. Wang, M. Li, O. Koksal, Z. Wang, G. Spektor, D. Carlson, et al., Tantalum pentoxide: A new material platform for high-performance dielectric metasurface optics in the ultraviolet and visible region, Light. Sci. Appl. 13, 23 (2024).
  9. G. Spektor, J. Zang, A. Dan, T. C. Briles, G. M. Brodnik, H. Liu, J. A. Black, D. R. Carlson, and S. B. Papp, Photonic bandgap microcombs at 1064 nm, APL Photonics 9, 021303 (2024).
  10. R. Bassiri, K. B. Borisenko, D. J. H. Cockayne, J. Hough, I. MacLaren, and S. Rowan, Probing the atomic structure of amorphous Ta2O5 mirror coatings for advanced gravitational wave detectors using transmission electron microscopy, J. Phys.: Conf. Ser. 241, 012070 (2010).
  11. A. Amato, M. Magnozzi, and J. Wöhler, Mirror coating research and developments for current and future gravitational-wave detectors, Adv. Photonics Res. 6, 2400117 (2025).
  12. K. Prasai et al., High precision detection of change in intermediate range order of amorphous zirconia-doped tantala thin films due to annealing, Phys. Rev. Lett. 123, 045501 (2019).
  13. M. A. Fazio, G. Vajente, L. Yang, A. Ananyeva, and C. S. Menoni, Comprehensive study of amorphous metal oxide and Ta2O5-based mixed oxide coatings for gravitational-wave detectors, Phys. Rev. D 105, 102008 (2022).
  14. P. G. Murray, J. Steinlechner, H. N. Isa, R. B. Cummings, R. Robie, K. Craig, M. R. Abernathy, R. Bassiri, M. M. Fejer, J. Hough, et al., Mechanical loss reduction at low temperature after crystallization in a titania-tantala film, Phys. Rev. D 111, 042005 (2025).
  15. V. Milotti et al., Thermal noise reduction in ion-beam sputtered HfO2:Ta2O5 thin films via high-temperature treatment, Opt. Mater. (Amsterdam) 163, 116901 (2025).
  16. A. Paolone, M. Bazzan, G. Favaro, F. Borondics, G. Nemeth, F. Capitani, S. Swaraj, R. Belkhou, R. Flammini, J. Teillon, et al., Argon release, crystallization, morphological and optical changes of ion-beam sputtered Ta2O5 thin films during thermal treatments, Heliyon 11, e42009 (2025).
  17. N. Kim and J. F. Stebbins, Structure of amorphous tantalum oxide and titania-doped tantala: O17 NMR results for sol-gel and ion-beam-sputtered materials, Chem. Mater. 23, 3460 (2011).
  18. O. L. G. Alderman, C. J. Benmore, J. Neuefeind, E. Coillet, A. Mermet, V. Martinez, A. Tamalonis, and R. Weber, Amorphous tantala and its relationship with the molten state, Phys. Rev. Mater. 2, 043602 (2018).
  19. J. P. Trinastic, R. Hamdan, Y. Wu, L. Zhang, and H.-P. Cheng, Unified interatomic potential and energy barrier distributions for amorphous oxides, J. Chem. Phys. 139, 154506 (2013).
  20. T. Damart, E. Coillet, A. Tanguy, and D. Rodney, Numerical study of the structural and vibrational properties of amorphous Ta2O5 and TiO2-doped Ta2O5, J. Appl. Phys. 119, 175106 (2016).
  21. R. Thapa, K. Prasai, R. Bassiri, M. M. Fejer, and D. A. Drabold, Realistic computer models of amorphous ZrO2:Ta2O5: Structural, optical, and vibrational properties, Phys. Rev. B 105, 224207 (2022).
  22. J.-P. Masse, H. Szymanowski, O. Zabeida, A. Amassian, J. Klemberg-Sapieha, and L. Martinu, Stability and effect of annealing on the optical properties of plasma-deposited Ta2O5 and Nb2O5 films, Thin Solid Films 515, 1674 (2006).
  23. D. M. Pickup, G. Mountjoy, M. A. Holland, G. W. Wallidge, R. J. Newport, and M. E. Smith, Structure of (Ta2O5)x(SiO2)1−x xerogels (x = 0.05, 0.11, 0.18, 0.25 and 1.0) from FTIR, Si29 and O17 MAS NMR and EXAFS, J. Mater. Chem. 10, 1887 (2000).
  24. E. Coillet, Structural characterization of thin non-crystalline layers for low thermal noise optic, Ph.D. thesis, Université de Lyon, 2017.
  25. G. Favaro, V. Milotti, D. A. D. Riega, N. Busdon, M. Bazzan, M. Granata, D. Hofman, C. Michel, L. Pinard, L. Conti, et al., Reduction of mechanical losses in ion-beam sputtered tantalum oxide thin films via partial crystallization, Class. Quantum Grav. 41, 105009 (2024).
  26. Q. Li, H. Zhang, B. Cheng, R. Liu, B. Liu, J. Liu, Z. Chen, B. Zou, T. Cui, and B. Liu, Pressure-induced amorphization in orthorhombic Ta2O5: An intrinsic character of crystal, J. Appl. Phys. 115, 193512 (2014).
  27. C. Joseph, P. Bourson, and M. D. Fontana, Amorphous to crystalline transformation in Ta2O5 studied by Raman spectroscopy, J. Raman Spectrosc. 43, 1146 (2012).
  28. F. L. Galeener, W. Stutius, and G. T. McKinley, Electron microscopy and Raman spectroscopy of Nb2O5, Ta2O5 and Si3N4 thin films, in The Physics of MOS Insulators, edited by G. Lucovsky, S. T. Pantelides, and F. L. Galeener (Pergamon, New York, 1980), pp. 77–81.
  29. G. Vajente, R. Birney, A. Ananyeva, S. Angelova, R. Asselin, B. Baloukas, R. Bassiri, G. Billingsley, M. Fejer, D. Gibson, et al., Effect of elevated substrate temperature deposition on the mechanical losses in tantala thin film coatings, Class. Quantum Grav. 35, 075001 (2018).
  30. P. Dabadie, Light scattering investigation on amorphous optical coatings: Analysis of experimental issues, Ph.D. thesis, Université Claude Bernard-Lyon I, 2024.
  31. E. M. Roginskii, R. Raghvender, O. Noguera, P. Thomas, O. Masson, and A. Bouzid, Ab initio study of the Raman spectra of amorphous oxides: Insights into the boson peak nature in glassy TeO2, Phys. Status Solidi RRL 17, 2200505 (2023).
  32. N. S. Shcheblanov, M. E. Povarnitsyn, J. D. Wiles, S. R. Elliott, and S. N. Taraskin, Phonon traces in glassy vibrations, Phys. Rev. B 102, 024202 (2020).
  33. M. Baggioli and A. Zaccone, Universal origin of boson peak vibrational anomalies in ordered crystals and in amorphous materials, Phys. Rev. Lett. 122, 145501 (2019).
  34. A. Paolone, E. Placidi, E. Stellino, M. Betti, E. Majorana, C. Mariani, A. Nucara, O. Palumbo, P. Postorino, I. Rago, et al., Effects of the annealing of amorphous Ta2O5 coatings produced by ion beam sputtering concerning the effusion of argon and the chemical composition, J. Non-Cryst. Solids 557, 120651 (2021).
  35. F. L. Galeener, Planar rings in vitreous silica, J. Non-Cryst. Solids 49, 53 (1982).
  36. M. Benoit and W. Kob, The vibrational dynamics of vitreous silica: Classical force fields vs first principles, Europhys. Lett. 60, 269 (2002).
  37. T. J. Bright, J. I. Watjen, Z. M. Zhang, C. Muratore, A. A. Voevodin, D. I. Koukis, D. B. Tanner, and D. J. Arenas, Infrared optical properties of amorphous and nanocrystalline Ta2O5 thin films, J. Appl. Phys. 114, 083515 (2013).
  38. E. Franke, C. L. Trimble, M. J. DeVries, J. A. Woollam, M. Schubert, and F. Frost, Dielectric function of amorphous tantalum oxide from the far infrared to the deep ultraviolet spectral region measured by spectroscopic ellipsometry, J. Appl. Phys. 88, 5166 (2000).
  39. H. Ono, Y. Hosokawa, K. Shinoda, K. Koyanagi, and H. Yamaguchi, Ta–O phonon peaks in tantalum oxide films on Si, Thin Solid Films 381, 57 (2001).
  40. H. Szymanowski, O. Zabeida, J. E. Klemberg-Sapieha, and L. Martinu, Optical properties and microstructure of plasma deposited Ta2O5 and Nb2O5 films, J. Vac. Sci. Technol. A 23, 241 (2005).
  41. A. Cheikh, J. Gonçalves, C. Labbé, X. Portier, P. Marie, C. Frilay, O. Debieu, S. Duprey, W. Jadwisienczak, D. Ingram, et al., Tailoring structural and optical properties of Ta2O5 thin films via radio frequency magnetron sputtering for high-refractive index transparent materials, J. Alloys Compd. 1040, 183273 (2025).
  42. R. Thapa, B. Bhattarai, M. N. Kozicki, K. N. Subedi, and D. A. Drabold, Structure and charge transport of amorphous Cu-doped Ta2O5: An ab initio study, Phys. Rev. Mater. 4, 064603 (2020).
  43. T. Suzuki, Y. Hamada, M. Shimizu, S. Urata, Y. Shimotsuma, and K. Miura, Atomistic mechanism of structural and volume relaxation below glass transition temperature in a soda-lime silicate glass revealed by Raman spectroscopy and its DFT calculations, J. Chem. Phys. 160, 034501 (2024).
  44. R. Zhang, R. Osovsky, J. Jiang, J. N. Fry, M. M. Fejer, C. S. Menoni, and H.-P. Cheng, Network structure of amorphous TiO2-doped GeO2 via atomistic model and simulations of the Raman activity, Phys. Rev. Mater. 10, 013601 (2026).
  45. P. Giannozzi and S. Baroni, Density-functional perturbation theory, in Handbook of Materials Modeling: Part A, edited by S. Yip (Springer, Dordrecht, 2005), pp. 195–214.
  46. P. Umari and A. Pasquarello, Ab initio molecular dynamics in a finite homogeneous electric field, Phys. Rev. Lett. 89, 157602 (2002).
  47. I. Souza, J. Íñiguez, and D. Vanderbilt, First-principles approach to insulators in finite electric fields, Phys. Rev. Lett. 89, 117602 (2002).
  48. L. Giacomazzi, P. Umari, and A. Pasquarello, Vibrational spectra of vitreous germania from first-principles, Phys. Rev. B 74, 155208 (2006).
  49. L. Giacomazzi, P. Umari, and A. Pasquarello, Medium-range structure of vitreous SiO2 obtained through first-principles investigation of vibrational spectra, Phys. Rev. B 79, 064202 (2009).
  50. L. Giacomazzi, N. S. Shcheblanov, M. E. Povarnitsyn, Y. Li, A. Mavrič, B. Zupančič, J. Grdadolnik, and A. Pasquarello, Infrared spectra in amorphous alumina: A combined ab initio and experimental study, Phys. Rev. Mater. 7, 045604 (2023).
  51. P. Umari and A. Pasquarello, Fraction of boroxol rings in vitreous boron oxide from a first-principles analysis of Raman and NMR spectra, Phys. Rev. Lett. 95, 137401 (2005).
  52. N. S. Shcheblanov, L. Giacomazzi, M. E. Povarnitsyn, S. Kohara, L. Martin-Samos, G. Mountjoy, R. J. Newport, R. C. Haworth, N. Richard, and N. Ollier, Vibrational and structural properties of P2O5 glass: Advances from a combined modeling approach, Phys. Rev. B 100, 134309 (2019).
  53. F. Pietrucci, S. Caravati, and M. Bernasconi, TeO2 glass properties from first principles, Phys. Rev. B 78, 064203 (2008).
  54. A. Pasquarello, J. Sarnthein, and R. Car, Dynamic structure factor of vitreous silica from first principles: Comparison to neutron-inelastic-scattering experiments, Phys. Rev. B 57, 14133 (1998).
  55. A. F. Harper, K. Iwanowski, W. C. Witt, M. C. Payne, and M. Simoncelli, Vibrational and thermal properties of amorphous alumina from first principles, Phys. Rev. Mater. 8, 043601 (2024).
  56. X. Zhao, D. Ceresoli, and D. Vanderbilt, Structural, electronic, and dielectric properties of amorphous ZrO2 from ab initio molecular dynamics, Phys. Rev. B 71, 085107 (2005).
  57. D. Sun, Y. Gao, J. Xue, and J. Zhao, Matching vacancy formation energy and defect levels with the density of amorphous Ga2O3, J. Mater. Sci. 55, 9343 (2020).
  58. M. R. Zaki, D. Hamani, M. Dutreilh-Colas, J.-R. Duclère, O. Masson, and P. Thomas, Synthesis, thermal, structural and linear optical properties of new glasses within the TeO2–TiO2–WO3 system, J. Non-Cryst. Solids 484, 139 (2018).
  59. R. Zhang, J. Jiang, A. Mishkin, J. N. Fry, and H.-P. Cheng, RASCBEC: Raman spectroscopy calculation via Born effective charge, Comput. Phys. Commun. 307, 109425 (2025).
  60. A. Musaelian, S. Batzner, A. Johansson, L. Sun, C. J. Owen, M. Kornbluth, and B. Kozinsky, Learning local equivariant representations for large-scale atomistic dynamics, Nat. Commun. 14, 579 (2023).
  61. B. Kozinsky, A. Musaelian, A. Johansson, and S. Batzner, Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size, in Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (Association for Computing Machinery, New York, 2023).
  62. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  63. SSSP: standard solid-state pseudopotentials library optimized for precision or efficiency, https://www.materialscloud.org/discover/sssp/table/efficiency.
  64. From Ref. [63], we used ultrasoft (scalar-relativistic, with core correction) pseudopotential files O.pbe-n-kjpaw_ psl.0.1.UPF, Ta_pbe_v1.uspp.F.UPF. The O atom is described by six valence electrons in the 2s22p4 configuration, while for Ta, 13 valence electrons are included in the 5s25p65d36s2 configuration.
  65. P. Giannozzi et al., QUANTUMespresso: A modular and open-source software project for quantum simulations of materials, J. Phys.: Condens. Matter 21, 395502 (2009).
  66. We used Troullier-Martins (MT) and Hartwigsen, Goedecker, Hutter (HGH) norm-conserving (nonrelativistic) pseudopotential files O.pz-mt.UPF, Ta.pz-hgh.UPF available from https://www.quantum-espresso.org. The O atom is described by six valence electrons in the 2s22p4 configuration, while for Ta, five valence electrons are included in the 6s25d3 configuration.
  67. J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach, Comput. Phys. Commun. 167, 103 (2005).
  68. See Supplemental Material at http://link.aps.org/supplemental/10.1103/65c6-xfqn for further analysis and details on the calculation of the pair correlation functions, VDOS, and IR and Raman spectra of our a−Ta2O5 models.
  69. A. Kokalj, XCRYSDEN—A new program for displaying crystalline structures and electron densities, J. Mol. Graphics Modell. 17, 176 (1999).
  70. L. Giacomazzi, Atomic positions of amorphous tantala models [Dataset], Zenodo, 2026, doi: 10.5281/zenodo.21980416.
  71. S. Cigagna, G. Menegatti, and P. Umari, Deterministic and faster GW calculations with a reduced number of valence states: O(N2 ln N) scaling in the plane-waves formalism, J. Chem. Theory Comput. 20, 10625 (2024).
  72. J. Lee, W. Lu, and E. Kioupakis, Electronic properties of tantalum pentoxide polymorphs from first-principles calculations, Appl. Phys. Lett. 105, 202108 (2014).
  73. C. S. Pedersen, J. H. Chang, Y. Li, N. Pryds, and J. M. G. Lastra, Phase separation in amorphous tantalum oxide from first principles, APL Mater. 8, 071108 (2020).
  74. P. G. Pritchard and J. M. Rondinelli, Suppressed paramagnetism in amorphous Ta2O5−x oxides and its link to superconducting-qubit performance, Phys. Rev. Appl. 23, 064062 (2025).
  75. A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, et al., LAMMPS—A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, Comput. Phys. Commun. 271, 108171 (2022).
  76. G. Bussi, D. Donadio, and M. Parrinello, Canonical sampling through velocity rescaling, J. Chem. Phys. 126, 014101 (2007).
  77. The SG15 database of optimized normconserving Vanderbilt (ONCV) pseudopotentials. https://www.quantum-simulation. org/potentials/sg15_oncv/. We employed the (scalar-relativistic) pseudopotential files O_ONCV_PBE-1.0.upf and Ta_ONCV_PBE-1.1.upf. The O atom is described by six valence electrons in the 2s22p4 configuration, while the Ta atom is described by 13 valence electrons in the 5s25p65d36s2 configuration.
  78. P. Jund and R. Jullien, Crystallization in a model glass: Influence of the boundary conditions, Europhys. Lett. 42, 637 (1998).
  79. We have digitized the experimental data of Refs. [16, 18, 25, 37, 38] using the software Engauge Digitizer v.10.10.
  80. S. Le Roux and P. Jund, Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems, Comput. Mater. Sci. 49, 70 (2010).
  81. R. Nakamura, T. Toda, S. Tsukui, M. Tane, M. Ishimaru, T. Suzuki, and H. Nakajima, Diffusion of oxygen in amorphous Al2O3, Ta2O5, and Nb2O5, J. Appl. Phys. 116, 033504 (2014).
  82. K. Prasai, R. Bassiri, H.-P. Cheng, and M. M. Fejer, Annealing-induced changes in the atomic structure of amorphous silica, germania, and tantala using accelerated molecular dynamics, Phys. Status Solidi (B) 258, 2000519 (2021).
  83. F. Puosi, F. Fidecaro, S. Capaccioli, D. Pisignano, and D. Leporini, Non-local cooperative atomic motions that govern dissipation in amorphous tantala unveiled by dynamical mechanical spectroscopy, Acta Mater. 201, 1 (2020).
  84. R. J. Bell and P. Dean, Atomic vibrations in vitreous silica, Discuss. Faraday Soc. 50, 55 (1970).
  85. J. Sarnthein, A. Pasquarello, and R. Car, Origin of the high-frequency doublet in the vibrational spectrum of vitreous SiO2, Science 275, 1925 (1997).
  86. R. J. Bell and P. Dean, The structure of vitreous silica: Validity of the random network theory, Philos. Mag. 25, 1381 (1972).
  87. H. Kuzmany, Solid-State Spectroscopy: An Introduction (Springer, Berlin, 2009).
  88. S. Clima, G. Pourtois, A. Hardy, S. Van Elshocht, M. Van Bael, S. De Gendt, D. Wouters, M. Heyns, and J. Kittl, Dielectric response of Ta2O5, Nb2O5, and NbTaO5 from first-principles investigations, J. Electrochem. Soc. 157, G20 (2010).
  89. W. Andreoni and C. A. Pignedoli, Ta2O5 polymorphs: Structural motifs and dielectric constant from first principles, Appl. Phys. Lett. 96, 062901 (2010).
  90. E. Deloffre, L. Montès, G. Ghibaudo, S. Bruyère, S. Blonkowski, S. Bécu, M. Gros-Jean, and S. Crémer, Electrical properties in low temperature range (5 K–300 K) of tantalum oxide dielectric MIM capacitors, Microelectron. Reliab. 45, 925 (2005).
  91. W. Kulisch, D. Gilliland, G. Ceccone, L. Sirghi, H. Rauscher, P. N. Gibson, M. Zürn, F. Bretagnol, and F. Rossi, Ion beam sputtering of Ta2O5 films on thermoplast substrates as waveguides for biosensors, J. Vac. Sci. Technol. B 27, 1180 (2009).
  92. A. P. Huang, S. L. Xu, M. K. Zhu, B. Wang, H. Yan, and T. Liu, Crystallization control of sputtered Ta2O5 thin films by substrate bias, Appl. Phys. Lett. 83, 3278 (2003).
  93. A. Pasquarello and R. Car, Dynamical charge tensors and infrared spectrum of amorphous SiO2, Phys. Rev. Lett. 79, 1766 (1997).
  94. M. Cardona, Light Scattering in Solids II, edited by M. Cardona and G. Guntherodt (Springer-Verlag, Berlin, 1982), Vol. 50.
  95. L. Giacomazzi, First Principles Vibrational Spectra of Tetrahedrally-Bonded Glasses: SiO2,GeO2,andGeSe2, Ph.D. thesis, Ecole Polytechnique Fédérale de Lausanne, 2007.
  96. Y. Chen, J. L. G. Fierro, T. Tanaka, and I. E. Wachs, Supported tantalum oxide catalysts: Synthesis, physical characterization, and methanol oxidation chemical probe reaction, J. Phys. Chem. B 107, 5243 (2003).
  97. L. Giacomazzi, C. Massobrio, and A. Pasquarello, First-principles investigation of the structural and vibrational properties of vitreous GeSe2, Phys. Rev. B 75, 174207 (2007).
  98. P. Umari, A. Pasquarello, and A. Dal Corso, Raman scattering intensities in α-quartz: A first-principles investigation, Phys. Rev. B 63, 094305 (2001).
  99. F. Ahmad, Invariants of a Cartesian tensor of rank 3, Arch. Mech. 63, 383 (2011).
  100. F. L. Galeener, A. J. Leadbetter, and M. W. Stringfellow, Comparison of the neutron, Raman, and infrared vibrational spectra of vitreous SiO2, GeO2, and BeF2, Phys. Rev. B 27, 1052 (1983).

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Phys. Rev. Materials 10, 095601– Published 17 September, 2026
  • Received 5 December 2025
  • Revised 20 July 2026
  • Accepted 7 August 2026
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