Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Open Access

Mapping Delocalization of Impurity Bands across Archetypal Mott-Anderson Transition

M. Parzer1,*, F. Garmroudi2,†, A. Riss1, T. Mori3,4, A. Pustogow1, and E. Bauer1

  • *Contact author: michael_parzer@yahoo.de
  • †Contact author: f.garmroudi@gmx.at

Phys. Rev. Lett. 135, 066302 – Published 6 August, 2025

DOI: https://doi.org/10.1103/fz9j-bj87

Abstract

Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and disorder impede coherent conduction. Here, we control the very buildup of an electronic band from impurity states within the pseudogap of ternary Fe2−xV1+xAl Heusler compounds via reducing the Fe content. Our density-functional theory calculations combined with specific heat and electrical resistivity experiments reveal that, initially, these states are Anderson-localized at low V concentrations 0<x<0.1. As x increases, we monitor the formation of mobility edges upon the archetypal Mott-Anderson transition and map the increasing bandwidth of conducting states by thermoelectric measurements. Ultimately, delocalization of charge carriers in fully disordered V3Al results in a resistivity exactly at the Mott-Ioffe-Regel limit that is perfectly temperature-independent up to 700 K—more constant than constantan.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (65)

  1. N. Mott, On the transition to metallic conduction in semiconductors, Can. J. Phys. 34, 1356 (1956).
  2. N. F. Mott and W. Twose, The theory of impurity conduction, Adv. Phys. 10, 107 (1961).
  3. P. W. Anderson, Absence of diffusion in certain random lattices, Phys. Rev. 109, 1492 (1958).
  4. M. Cutler and N. F. Mott, Observation of Anderson localization in an electron gas, Phys. Rev. 181, 1336 (1969).
  5. T. Schwartz, G. Bartal, S. Fishman, and M. Segev, Transport and Anderson localization in disordered two-dimensional photonic lattices, Nature (London) 446, 52 (2007).
  6. G. Roati, C. D’Errico, L. Fallani, M. Fattori, C. Fort, M. Zaccanti, G. Modugno, M. Modugno, and M. Inguscio, Anderson localization of a non-interacting Bose–Einstein condensate, Nature (London) 453, 895 (2008).
  7. V. Dobrosavljevic, N. Trivedi, and J. M. Valles Jr, Conductor Insulator Quantum Phase Transitions (Oxford University Press, USA, 2012), Chap. 1.
  8. M. Segev, Y. Silberberg, and D. N. Christodoulides, Anderson localization of light, Nat. Photonics 7, 197 (2013).
  9. D. Belitz and T. Kirkpatrick, The Anderson-Mott transition, Rev. Mod. Phys. 66, 261 (1994).
  10. N. Mott, Electrons in disordered structures, Adv. Phys. 16, 49 (1967).
  11. E. Prati, M. Hori, F. Guagliardo, G. Ferrari, and T. Shinada, Anderson–Mott transition in arrays of a few dopant atoms in a silicon transistor, Nat. Nanotechnol. 7, 443 (2012).
  12. Z. Yu, Impurity-band transport in organic spin valves, Nat. Commun. 5, 4842 (2014).
  13. Anderson transition in stoichiometric Fe2VAl: high thermoelectric performance from impurity bands.

  14. W.-G. D. Ho, P. Zhang, K. Haule, J. M. Jackson, V. Dobrosavljević, and V. V. Dobrosavljevic, Quantum critical phase of FeO spans conditions of Earth’s lower mantle, Nat. Commun. 15, 3461 (2024).
  15. H. Stupp, M. Hornung, M. Lakner, O. Madel, and H. v. Löhneysen, Possible solution of the conductivity exponent puzzle for the metal-insulator transition in heavily doped uncompensated semiconductors, Phys. Rev. Lett. 71, 2634 (1993).
  16. E. G. Carnio, N. D. Hine, and R. A. Römer, Resolution of the exponent puzzle for the Anderson transition in doped semiconductors, Phys. Rev. B 99, 081201(R) (2019).
  17. T. Naka, A. M. Nikitin, Y. Pan, A. de Visser, T. Nakane, F. Ishikawa, Y. Yamada, M. Imai, and A. Matsushita, Composition induced metal–insulator quantum phase transition in the Heusler type Fe2VAI, J. Phys. Condens. Matter 28, 285601 (2016).
  18. V. Pecunia, S. R. P. Silva, J. D. Phillips, E. Artegiani, A. Romeo, H. Shim, J. Park, J. H. Kim, J. S. Yun, G. C. Welch et al., Roadmap on energy harvesting materials, J. Nonlinear Opt. Phys. Mater. 6, 042501 (2023).
  19. Y. Nishino, S. Deguchi, and U. Mizutani, Thermal and transport properties of the Heusler-type Fe2VAl1−xGex (0≤x≤0.20) alloys: Effect of doping on lattice thermal conductivity, electrical resistivity, and seebeck coefficient, Phys. Rev. B 74, 115115 (2006).
  20. M. Mikami, K. Kobayashi, T. Kawada, K. Kubo, and N. Uchiyama, Development and evaluation of high-strength Fe2VAl thermoelectric module, Jpn. J. Appl. Phys. 47, 1512 (2008).
  21. M. Mikami, Y. Kinemuchi, K. Ozaki, Y. Terazawa, and T. Takeuchi, Thermoelectric properties of tungsten-substituted Heusler Fe2VAl alloy, J. Appl. Phys. 111, 093710 (2012).
  22. H. Miyazaki, S. Tanaka, N. Ide, K. Soda, and Y. Nishino, Thermoelectric properties of Heusler-type off-stoichiometric Fe2V1+xAl1−x alloys, Mater. Res. Express 1, 015901 (2013).
  23. F. Garmroudi, A. Riss, M. Parzer, N. Reumann, H. Müller, E. Bauer, S. Khmelevskyi, R. Podloucky, T. Mori, K. Tobita et al., Boosting the thermoelectric performance of Fe2VAI-type Heusler compounds by band engineering, Phys. Rev. B 103, 085202 (2021).
  24. F. Garmroudi, M. Parzer, A. Riss, S. Beyer, S. Khmelevskyi, T. Mori, M. Reticcioli, and E. Bauer, Large thermoelectric power factors by opening the band gap in semimetallic Heusler alloys, Mater. Today Phys. 27, 100742 (2022).
  25. E. Alleno, A. Diack-Rasselio, M. Talla Noutack, and P. Jund, Optimization of the thermoelectric properties in self-substituted Fe2VAI, Phys. Rev. Mater. 7, 075403 (2023).
  26. Y. Hanada, R. O. Suzuki, and K. Ono, Seebeck coefficient of (Fe,V)3Al alloys, J. Alloys Compounds 329, 63 (2001).
  27. Y. Nishino and Y. Tamada, Doping effects on thermoelectric properties of the off-stoichiometric Heusler compounds Fe2−xV1+xAl, J. Appl. Phys. 115, 123707 (2014).
  28. See Supplemental Material at http://link.aps.org/supplemental/10.1103/fz9j-bj87 for additional details on material characterization, supplemental (magneto-)transport measurements, and a comprehensive description of the fitting procedure, which includes Refs. [16,17,26,29–53].
  29. J. Mooij, Electrical conduction in concentrated disordered transition metal alloys, Phys. Status Solidi (a) 17, 521 (1973).
  30. D. Di Sante, S. Fratini, V. Dobrosavljević, and S. Ciuchi, Disorder-driven metal-insulator transitions in deformable lattices, Phys. Rev. Lett. 118, 036602 (2017).
  31. S. Ciuchi, D. Di Sante, V. Dobrosavljević, and S. Fratini, The origin of Mooij correlations in disordered metals, npj Quantum Mater. 3, 44 (2018).
  32. B. Hinterleitner, F. Garmroudi, N. Reumann, T. Mori, E. Bauer, and R. Podloucky, The electronic pseudo band gap states and electronic transport of the full-Heusler compound Fe2VAI, J. Mater. Chem. C 9, 2073 (2021).
  33. R. Resel, E. Gratz, A. Burkov, T. Nakama, M. Higa, and K. Yagasaki, Thermopower measurements in magnetic fields up to 17 tesla using the toggled heating method, Rev. Sci. Instrum. 67, 1970 (1996).
  34. B. Hinterleitner, P. Fuchs, J. Rehak, F. Garmroudi, M. Parzer, M. Waas, R. Svagera, S. Steiner, M. Kishimoto, R. Moser et al., Stoichiometric and off-stoichiometric full Heusler Fe2V1−xWxAl thermoelectric systems, Phys. Rev. B 102, 075117 (2020).
  35. F. Garmroudi, M. Parzer, A. Riss, N. Reumann, B. Hinterleitner, K. Tobita, Y. Katsura, K. Kimura, T. Mori, and E. Bauer, Solubility limit and annealing effects on the microstructure & thermoelectric properties of Fe2V1−xTaxAl1−ySiy Heusler compounds, Acta Mater. 212, 116867 (2021).
  36. P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136, B864 (1964).
  37. W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140, A1133 (1965).
  38. G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47, 558 (1993).
  39. G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996).
  40. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  41. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999).
  42. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  43. M. Parzer, F. Garmroudi, A. Riss, S. Khmelevskyi, T. Mori, and E. Bauer, High solubility of Al and enhanced thermoelectric performance due to resonant states in Fe2VAlx, Appl. Phys. Lett. 120 (2022).
  44. T. Nakama, Y. Takaesu, K. Yagasaki, T. Naka, A. Matsushita, K. Fukuda, and Y. Yamada, Transport properties of Heusler compounds Fe3−xVxAl, J. Phys. Soc. Jpn. 74, 1378 (2005).
  45. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study, Phys. Rev. B 57, 1505 (1998).
  46. B. L. Al’tshuler, A. G. Aronov, and D. E. Khmel’nitskiǐ, Negative magnetoresistance in semiconductors in the hopping conduction region, JETP Lett. 36, 195 (1982), http://jetpletters.ru/ps/1333/article_20140.pdf.
  47. Y. Nishino, M. Kato, S. Asano, K. Soda, M. Hayasaki, and U. Mizutani, Semiconductorlike behavior of electrical resistivity in Heusler-type Fe2VAl compound, Phys. Rev. Lett. 79, 1909 (1997).
  48. M. E. Jamer, B. A. Assaf, G. E. Sterbinsky, D. Arena, L. H. Lewis, A. A. Saúl, G. Radtke, and D. Heiman, Antiferromagnetic phase of the gapless semiconductor V3Al, Phys. Rev. B 91, 094409 (2015).
  49. I. Zvyagin, On the theory of hopping transport in disordered semiconductors, Phys. Status Solidi (b) 58, 443 (1973).
  50. D. Cvijović, The Bloch-Gruneisen function of arbitrary order and its series representations, Theor. Math. Phys. 166, 37 (2011).
  51. M. Kato, Y. Nishino, U. Mizutani, and S. Asano, Electronic, magnetic and transport properties of (Fe1−xVx)3Al alloys, J. Phys. Condens. Matter 12, 1769 (2000).
  52. M. Parzer, A. Riss, F. Garmroudi, J. de Boor, T. Mori, and E. Bauer, Seeband: A highly efficient, interactive tool for analyzing electronic transport data, arXiv:2409.06261.
  53. S. D. Kang and G. J. Snyder, Charge-transport model for conducting polymers, Nat. Mater. 16, 252 (2017).
  54. T. Naka, K. Sato, M. Taguchi, T. Nakane, F. Ishikawa, Y. Yamada, Y. Takaesu, T. Nakama, and A. Matsushita, Ferromagnetic quantum singularities and small pseudogap formation in Heusler type Fe2+xV1−xAl, Phys. Rev. B 85, 085130 (2012).
  55. R. Zhang, Z. Gercsi, M. Venkatesan, K. Rode, and J. M. D. Coey, Pauli paramagnetism of cubic V3Al, CrVTiAl, and related 18-electron Heusler compounds with a group-13 element, Phys. Rev. B 103, 174407 (2021).
  56. M. Calandra and O. Gunnarsson, Electrical resistivity at large temperatures: Saturation and lack thereof, Phys. Rev. B 66, 205105 (2002).
  57. O. Gunnarsson, M. Calandra, and J. Han, Colloquium: Saturation of electrical resistivity, Rev. Mod. Phys. 75, 1085 (2003).
  58. H. Okamura, J. Kawahara, T. Nanba, S. Kimura, K. Soda, U. Mizutani, Y. Nishino, M. Kato, I. Shimoyama, H. Miura et al., Pseudogap formation in the intermetallic compounds (Fe1−xVx)3Al, Phys. Rev. Lett. 84, 3674 (2000).
  59. Y. Nishino, Electronic structure and transport properties of pseudogap system Fe2VAI, Mater. Trans., JIM 42, 902 (2001).
  60. F. Garmroudi, M. Parzer, A. Riss, A. Pustogow, T. Mori, and E. Bauer, Pivotal role of carrier scattering for semiconductorlike transport in Fe2VAI, Phys. Rev. B 107, L081108 (2023).
  61. N. Mott and M. Kaveh, Metal—insulator transition in doped silicon, Philos. Mag. B 47, 577 (1983).
  62. A. Long and M. Pepper, The magnetic field induced metal-insulator transition in indium phosphide and silicon, Solid-State Electron. 28, 61 (1985).
  63. W. N. Shafarman, D. W. Koon, and T. G. Castner, dc conductivity of arsenic-doped silicon near the metal-insulator transition, Phys. Rev. B 40, 1216 (1989).
  64. S. Anand, R. Gurunathan, T. Soldi, L. Borgsmiller, R. Orenstein, and G. J. Snyder, Thermoelectric transport of semiconductor full-Heusler VFe2AI, J. Mater. Chem. C 8, 10174 (2020).
  65. A. Zevalkink, D. M. Smiadak, J. L. Blackburn, A. J. Ferguson, M. L. Chabinyc, O. Delaire, J. Wang, K. Kovnir, J. Martin, L. T. Schelhas et al., A practical field guide to thermoelectrics: Fundamentals, synthesis, and characterization, Appl. Phys. Rev. 5 (2018).

Outline

Information

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation