Exploring the impact of semicore level electronic relaxation on polaron dynamics: An adiabatic ab initio study of FePO4

Physical Review B

Volumn 93, Issue 2, 2016, Pages

  Wang, Zi ^a   Bevan, Kirk H ^a  

^a MCGILL UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84955477689     PISSN: 24699950     EISSN: 24699969     Source Type: Journal    
DOI: 10.1103/PhysRevB.93.024303     Document Type: Article

References (52)

1. J. B. Goodenough and A. Manthiram, MRS Commun. 4, 135 (2014). 2159-6859 10.1557/mrc.2014.36
2. M. Setvin, C. Franchini, X. Hao, M. Schmid, A. Janotti, M. Kaltak, C. G. Van de Walle, G. Kresse, and U. Diebold, Phys. Rev. Lett. 113, 086402 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.113.086402
3. J. E. Katz, X. Zhang, K. Attenkofer, K. W. Chapman, C. Frandsen, P. Zarzycki, K. M. Rosso, R. W. Falcone, G. A. Waychunas, and B. Gilbert, Science 337, 1200 (2012). SCIEAS 0036-8075 10.1126/science.1223598
4. P. Erhart, A. Klein, D. Åberg, and B. Sadigh, Phys. Rev. B 90, 035204 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.90.035204
5. C. Deibel, A. Baumann, and V. Dyakonov, Appl. Phys. Lett. 93, 163303 (2008). APPLAB 0003-6951 10.1063/1.3005593
6. T. Maxisch, F. Zhou, and G. Ceder, Phys. Rev. B 73, 104301 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.104301
7. G. K. P. Dathar, D. Sheppard, K. J. Stevenson, and G. Henkelman, Chem. Mater. 23, 4032 (2011). CMATEX 0897-4756 10.1021/cm201604g
8. V. Timoshevskii, Z. Feng, K. H. Bevan, J. Goodenough, and K. Zaghib, Appl. Phys. Lett. 103, 073901 (2013). APPLAB 0003-6951 10.1063/1.4818268
9. Z. Feng, V. Timoshevskii, A. Mauger, C. M. Julien, K. H. Bevan, and K. Zaghib, Phys. Rev. B 88, 184302 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.88.184302
10. Z. Feng, C. Kim, A. Vijh, M. Armand, K. H. Bevan, and K. Zaghib, J. Power Sources 272, 518 (2014). JPSODZ 0378-7753 10.1016/j.jpowsour.2014.07.078
11. V. Timoshevskii, Z. Feng, K. H. Bevan, and K. Zaghib, ACS Appl. Mater. Interfaces 7, 18362 (2015). 1944-8244 10.1021/acsami.5b04108
12. Y. Tachibana, L. Vayssieres, and J. R. Durrant, Nat. Photon. 6, 511 (2012). 1749-4885 10.1038/nphoton.2012.175
13. I. G. Austin and N. F. Mott, Adv. Phys. 18, 41 (1969). ADPHAH 0001-8732 10.1080/00018736900101267
14. A. M. Stoneham, J. Gavartin, A. L. Shluger, A. V. Kimmel, D. M. Ramo, H. M. Rønnow, G. Aeppli, and C. Renner, J. Phys. Condens. Matter 19, 255208 (2007). JCOMEL 0953-8984 10.1088/0953-8984/19/25/255208
15. F. X. Morrissey, J. G. Mance, A. D. Van Pelt, and S. L. Dexheimer, J. Phys. Condens. Matter 25, 144204 (2013). JCOMEL 0953-8984 10.1088/0953-8984/25/14/144204
16. P. H.-L. Sit, M. Cococcioni, and N. Marzari, Phys. Rev. Lett. 97, 028303 (2006). PRLTAO 0031-9007 10.1103/PhysRevLett.97.028303
17. H. Böttger and V. V. Bryksin, Hopping Conduction in Solids (Akademie-Verlag, Berlin, 1985).
18. F. Bechstedt, Phys. Status Solidi B 112, 9 (1982). PSSBBD 0370-1972 10.1002/pssb.2221120102
19. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
20. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
21. T. Koopmans, Physica 1, 104 (1934). PHYSAG 0031-8914 10.1016/S0031-8914(34)90011-2
22. C.-G. Zhan, J. A. Nichols, and D. A. Dixon, J. Phys. Chem. A 107, 4184 (2003). JPCAFH 1089-5639 10.1021/jp0225774
23. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
24. J. Zhu, X. W. Wang, and S. G. Louie, Phys. Rev. B 45, 8887 (1992). PRBMDO 0163-1829 10.1103/PhysRevB.45.8887
25. C. L. Reis, J. M. Pacheco, and J. L. Martins, Phys. Rev. B 68, 155111 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.68.155111
26. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevB.93.024303 for (Equation presented) band gaps, (Equation presented) projected density of states, (Equation presented) hole polaron activation energies, and wien 2 k calculation details.
27. R. A. Marcus, J. Chem.l Phys. 24, 966 (1956). JCPSA6 0021-9606 10.1063/1.1742723
28. A. L. Shluger and A. M. Stoneham, J. Phys. Condens. Matter 5, 3049 (1993). JCOMEL 0953-8984 10.1088/0953-8984/5/19/007
29. K. Momma and F. Izumi, J. Appl. Cryst. 44, 1272 (2001). JACGAR 0021-8898 10.1107/S0021889811038970
30. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982). PRBMDO 0163-1829 10.1103/PhysRevB.26.1738
31. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). PRBMDO 0163-1829 10.1103/PhysRevB.44.943
32. Y. Sun, X. Lu, R. Xiao, H. Li, and X. Huang, Chem. Mater. 24, 4693 (2012). CMATEX 0897-4756 10.1021/cm3028324
33. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys 113, 9901 (2000). JCPSA6 0021-9606 10.1063/1.1329672
34. I. G. Lang and Y. A. Firsov, Sov. Phys. JETP 27 (1968).
35. J. C. Tully, G. H. Gilmer, and M. Shugard, J. Chem. Phys 71, 1630 (1979). JCPSA6 0021-9606 10.1063/1.438490
36. K.-D. Shiang, J. Chem. Phys 99, 9994 (1993). JCPSA6 0021-9606 10.1063/1.465399
37. M. S. Islam, D. J. Driscoll, C. A. J. Fisher, and P. R. Slater, Chem. Mater. 17, 5085 (2005). CMATEX 0897-4756 10.1021/cm050999v
38. J. Yang and J. S. Tse, J. Phys. Chem. A 115, 13045 (2011). JPCAFH 1089-5639 10.1021/jp205057d
39. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997). PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396
41. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); PRBMDO 0163-1829 10.1103/PhysRevB.47.558
42. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994); PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
43. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996); CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
44. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
45. O. Bengone, M. Alouani, P. Blöchl, and J. Hugel, Phys. Rev. B 62, 16392 (2000). PRBMDO 0163-1829 10.1103/PhysRevB.62.16392
46. A. Rohrbach, J. Hafner, and G. Kresse, J. Phys.: Condense. Matter 15, 979 (2003). JCOMEL 0953-8984 10.1088/0953-8984/15/6/325
47. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka and J. Luitz, wien2 k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001).
48. S. Nosé, J. Chem. Phys 81, 511 (1984). JCPSA6 0021-9606 10.1063/1.447334
49. F. Zhou, K. Kang, T. Maxisch, G. Ceder, and D. Morgan, Solid State Commun. 132, 181 (2004). SSCOA4 0038-1098 10.1016/j.ssc.2004.07.055
50. B. Meredig, A. Thompson, H. A. Hansen, C. Wolverton, and A. van de Walle, Phys. Rev. B 82, 195128 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.195128
51. N. Adelstein, J. B. Neaton, M. Asta, and L. C. De Jonghe, Phys. Rev. B 89, 245115 (2014). PRBMDO 1098-0121 10.1103/PhysRevB.89.245115
52. G. Antczak and G. Ehrlich, Surface Diffusion: Metals, Metal Atoms, and Clusters (Cambridge University Press, Cambridge, 2010).