Metallization of vanadium dioxide driven by large phonon entropy

Nature

Volumn 515, Issue 7528, 2014, Pages 535-539

  Budai, John D ^a   Hong, Jiawang ^a   Manley, Michael E ^a   Specht, Eliot D ^a   Li, Chen W ^a   Tischler, Jonathan Z ^b   Abernathy, Douglas L ^a   Said, Ayman H ^b   Leu, Bogdan M ^b   Boatner, Lynn A ^a   McQueeney, Robert J ^a   Delaire, Olivier ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL OXIDE; TITANIUM DIOXIDE; UNCLASSIFIED DRUG; VANADIUM DERIVATIVE; VANADIUM DIOXIDE;

ENTROPY; LATTICE DYNAMICS; MONOCLINE; THERMODYNAMICS; VANADIUM; VIBRATION;

AB INITIO CALCULATION; ARTICLE; CONDUCTANCE; CRYSTAL STRUCTURE; DIMERIZATION; DISPERSION; ELECTRON; ELECTRONICS; ENERGY; ENTROPY; FORCE; MOLECULAR DYNAMICS; PHONON; PRIORITY JOURNAL; ROOM TEMPERATURE; THERMODYNAMICS; VIBRATION;

EID: 84923091718     PISSN: 00280836     EISSN: 14764687     Source Type: Journal    
DOI: 10.1038/nature13865     Document Type: Article

References (47)

1. Goodenough, J. B. The two components of crystallographic transition in VO2. J. Solid State Chem. 3, 490-500 (1971).
2. Whittaker, L., Patridge, C. J. & Banerjee, S. Microscopic and nanoscale perspective of the metal-insulator phase transitions of VO2: some new twists to an old tale. J. Phys. Chem. Lett. 2, 745-758 (2011).
3. Eyert, V. The metal-insulator transitions of VO2: a band theoretical approach. Ann. Phys. (Leipzig) 11, 650-704 (2002).
4. Park, J. H. et al. Measurement of a solid-state triple point at the metal-insulator transition in VO2. Nature 500, 431-434 (2013).
5. Zylbersztejn, A. & Mott, N. F. Metal-insulator transition in vanadium dioxide. Phys. Rev. B 11, 4383-4395 (1975).
6. Hearn, C. J. Phonon softening and metal-insulator transition in VO2. J. Phys. C 5, 1317-1334 (1972).
7. Wentzcovitch, R. M., Schulz, W. W. & Allen, P. B. VO2 - Peierls or Mott-Hubbard - a view from band theory. Phys. Rev. Lett. 72, 3389-3392 (1994).
8. Rice, T. M. et al. Commentandreply on'VO2 - Peierls orMott-Hubbard - a viewfrom band theory'. Phys. Rev. Lett. 73, 3042-3043 (1994).
9. Berglund, C. N. & Guggenheim, H. J. Electronic properties of VO2 near the semiconductor-metal transition. Phys. Rev. 185, 1022-1033 (1969).
10. Nakano, M. et al. Collective bulk carrier delocalization driven by electrostatic surface charge accumulation. Nature 487, 459-462 (2012).
11. Aetukuri, N. B. et al. Control of the metal-insulator transition in vanadium dioxide by modifying orbital occupancy. Nature Phys. 9, 661-666 (2013).
12. Jeong, J. et al. Suppression of metal-insulator transition in VO2 by electric fieldinduced oxygen vacancy formation. Science 339, 1402-1405 (2013).
13. Srivastava, R.& Chase, L. L. Raman spectrum of semiconducting andmetallic VO2. Phys. Rev. Lett. 27, 727-730 (1971).
14. Terauchi, H.&Cohen, J. B. Diffuse X-ray-scattering due to lattice instability near the metal-semiconductor transition in VO2. Phys. Rev. B 17, 2494-2496 (1978).
15. McWhan, D. B.,Marezio, M., Remeika, J. P.&Dernier, P. D. X-ray-diffraction study of metallic VO2. Phys. Rev. B 10, 490-495 (1974).
16. Maurer, D., Leue, A., Heichele, R. & Mü ller, V. Elastic behavior near the metalinsulator transition of VO2. Phys. Rev. B 60, 13249-13252 (1999).
17. Pynn, R., Axe, J. D. & Raccah, P. M. Structural fluctuations in NbO2 at high temperatures. Phys. Rev. B 17, 2196-2205 (1978).
18. Gervais, F. & Kress, W. Lattice-dynamics of oxides with rutile structure and instabilities at the metal-semiconductor phase-transitions of NbO2 and VO2. Phys. Rev. B 31, 4809-4814 (1985).
19. Kim, S., Kim, K., Kang, C. J. & Min, B. I. Correlation-assisted phonon softening and the orbital-selective Peierls transition in VO2. Phys. Rev. B 87, 195106 (2013).
20. Pintchovski, F., Glaunsinger, W. S. & Navrotsky, A. Experimental study of electronic and lattice contributions to VO2 transition. J. Phys. Chem. Solids 39, 941-949 (1978).
21. Qu, B. Y., He, H. Y. & Pan, B. C. The dynamical process of the phase transition from VO2(M) to VO2(R). J. Appl. Phys. 110, 113517 (2011).
22. Hellman, O., Steneteg, P., Abrikosov, I. A. & Simak, S. I. Temperature dependent effective potential method for accurate free energy calculations of solids. Phys. Rev. B 87, 104111 (2013).
23. Comes, R., Felix, P., Lambert, M.&Villeneuve, G.Metal to insulator phase-transition in V0,90Nb0,10O2 explained by local pairing of vanadium atoms. Acta Crystallogr. A 30, 55-60 (1974).
24. Traylor, J. G., Smith, H. G., Nicklow, R. M. & Wilkinson, M. K. Lattice dynamics of rutile. Phys. Rev. B 3, 3457-3472 (1971).
25. Haverkort, M. W. et al. Orbital-assisted metal-insulator transition in VO2. Phys. Rev. Lett. 95, 196404 (2005).
26. Khomskii, D. I. & Mizokawa, T. Orbitally induced Peierls state in spinels. Phys. Rev. Lett. 94, 156402 (2005).
27. Tomczak, J. M., Aryasetiawan, F. & Biermann, S. Effective bandstructure in the insulating phase versus strong dynamical correlations in metallic VO2. Phys. Rev. B 78, 115103 (2008).
28. Weber, C. et al. Vanadiumdioxide: a Peierls-Mott insulator stable against disorder. Phys. Rev. Lett. 108, 256402 (2012).
29. Yuan, X., Zhang, Y. B., Abtew, T. A., Zhang, P. H. & Zhang, W. Q. VO2: Orbital competition, magnetism, and phase stability. Phys. Rev. B 86, 235103 (2012).
30. Eyert, V. VO2: a novel view from band theory. Phys. Rev. Lett. 107, 016401 (2011).
31. Abernathy, D. L. et al. Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source. Rev. Sci. Instrum. 83, 015114 (2012).
32. Squires, G. L. Introduction to the Theory of Neutron Scattering 30-60 (Cambridge Univ. Press, 1978).
33. Manley, M. E. et al. Vibrational and electronic entropy of beta-cerium and gammaceriummeasured by inelastic neutron scattering. Phys. Rev. B 65, 144111 (2002).
34. Karapetrova, E., Ice, G., Tischler, J., Hong, H.& Zschack, P. Design and performance of the 33-BM beamline at the Advanced Photon Source. Nucl. Instrum. Methods 649, 52-54 (2011).
35. Comes, R., Lambert, M. & Guinier, A. Linear disorder in crystals (silicon, quartz and ferroelectric perovskites). Acta Crystallogr. A 26, 244-254 (1970).
36. Lovesey, S. W. The Theory of Neutron Scattering from Condensed Matter 296-303 (Oxford Univ. Press, 1985).
37. Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47, 558 (1993).
38. Kresse, G. & Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996).
39. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
40. Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758-1775 (1999).
41. Longo, J. M. & Kierkegaard, P. A refinement of the structure of VO2. Acta Chem. Scand. 24, 420-426 (1970).
42. Togo, A., Oba, F. & Tanaka, I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressure. Phys. Rev. B 78, 134106 (2008).
43. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
44. Liechtenstein, A. I., Anisimov, V. I.&Zaanen, J. Density-functional theory and strong interactions: orbital ordering in Mott-Hubbard insulators. Phys. Rev. B 52, R5467-R5470 (1995).
45. Liebsch, A., Ishida, H. & Bihlmayer, G. Coulomb correlations and orbital polarization in the metal-insulator transition of VO2. Phys. Rev. B 71, 085109 (2005).
46. Heyd, J., Scuseria, G. E. & Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207 (2003); erratum 124, 219906 (2006).
47. Sugiyama, K. & Takeuchi, Y. The crystal structure of rutile as a function of temperature up to 1600uC. Z. Kristallogr. 194, 305-313 (1991).