Validation of interstitial iron and consequences of nonstoichiometry in mackinawite (Fe 1+ xS)

Journal of Physical Chemistry A

Volumn 116, Issue 9, 2012, Pages 2234-2243

  Brgoch, Jakoah ^a   Miller, Gordon J ^a  

^a IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING ORBITAL; CHALCOGENIDE COMPOUND; CHEMICAL COMPOSITIONS; EFFECTS OF STOICHIOMETRY; FE ATOMS; FIRST PRINCIPLES ELECTRONIC STRUCTURE; INTERSTITIAL IRON; IRON SULFIDE; ISOSTRUCTURAL; LOWEST ENERGY STRUCTURE; MACKINAWITE; MADELUNG ENERGY; NON-STOICHIOMETRIC PHASIS; NON-STOICHIOMETRY; NONSTOICHIOMETRIC; SQUARE PLANES; SUPER CELL; THEORETICAL INVESTIGATIONS; UNIT-CELL VOLUME;

ELECTRONIC STRUCTURE; MAGNETIC MOMENTS; PHASE CHANGE MEMORY; STOICHIOMETRY; SUPERCONDUCTIVITY; TRANSPORT PROPERTIES;

IRON;

EID: 84858010088     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp206992z     Document Type: Article

References (46)

1. Hsu, F.-C.; Luo, J.-Y.; Yeh, K.-W.; Chen, T.-K.; Huang, T.-W.; Wu, P. M.; Lee, Y.-C.; Huang, Y.-L.; Chu, Y.-Y.; Yan, D.-C. Proc. Natl. Acad. Sci. U. S. A. 2008, 105, 14262-14264
2. Lee, K. W.; Pardo, V.; Pickett, W. E. Phys. Rev. B 2008, 78, 1745021-1745025
3. McQueen, T. M.; Huang, Q.; Ksenofontov, V.; Felser, C.; Xu, Q.; Zandbergen, H.; Hor, Y. S.; Allred, J.; Williams, A. J.; Qu, D. Phys. Rev. B 2009, 79, 0145221-01445227
4. Lumsden, M. D.; Christianson, A. D.; Goremychkin, E. A.; Nagler, S. E.; Mook, H. A.; Stone, M. B.; Abernathy, D. L.; Guidi, T.; MacDougall, G. J.; de la Cruz, C. Nat. Phys. 2010, 6, 182-186
5. Wen, J.; Xu, G.; Xu, Z.; Lin, Z. W.; Li, Q.; Ratcliff, W.; Gu, G.; Tranquada, J. M. Phys. Rev. B 2009, 80, 1045061-1045064
6. Yeh, K.-W.; Huang, T.-W.; Huang, Y.-l.; Chen, T.-K.; Hsu, F.-C.; Wu, P. M.; Lee, Y.-C.; Chu, Y.-Y.; Chen, C.-L.; Luo, J.-Y. EPL (Europhys. Lett.) 2008, 84, 370021-370024
7. Williams, A. J.; McQueen, T. M.; Cava, R. J. Solid State Commun. 2009, 149, 1507-1509
8. McQueen, T. M.; Williams, A. J.; Stephens, P. W.; Tao, J.; Zhu, Y.; Ksenofontov, V.; Casper, F.; Felser, C.; Cava, R. J. Phys. Rev. Lett. 2009, 103, 0570021-0570024
9. Berner, R. A. Science 1962, 137, 669
10. Sweeney, R. E.; Kaplan, I. R. Economic Geology 1973, 68, 618-634
11. Lennie, A. R.; Redfern, S. A. T.; Champness, P. E.; Stoddart, C. P.; Schofield, P. F.; Vaughan, D. J. Am. Mineral. 1997, 82, 302-309
12. Rickard, D.; Griffith, A.; Oldroyd, A.; Butler, I. B.; Lopez-Capel, E.; Manning, D. A. C.; Apperley, D. C. Chem. Geol. 2006, 235, 286-298
13. Li, S.; de la Cruz, C.; Huang, Q.; Chen, Y.; Lynn, J. W.; Hu, J.; Huang, Y.-L.; Hsu, F.-C.; Yeh, K.-W.; Wu, M.-K. Phys. Rev. B 2009, 79, 054503-054507
14. Subedi, A.; Zhang, L.; Singh, D. J.; Du, M. H. Phys. Rev. B 2008, 78, 1345141-1345146
15. Welz, D.; Rosenberg, M. J. Phys. C: Solid State Phys. 1987, 20, 3911-3924
16. Kwon, K. D.; Refson, K.; Bone, S.; Qiao, R.; Yang, W.-l.; Liu, Z.; Sposito, G. Phys. Rev. B 2011, 83, 0644021-0644027
17. Kresse, G.; Marsman, M.; Furthmuller, J. Vienna Ab-initio Simulation Package: VASP the GUIDE, 2010.
18. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
19. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
20. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558-561
21. Andersen, O. K. Phys. Rev. B 1975, 12, 3060-3083
22. Andersen, O. K.; Jepsen, O. Phys. Rev. Lett. 1984, 53, 2571-2574
23. Dronskowski, R.; Blöchl, P. E. J. Phys. Chem. 1993, 97, 8617-8624
24. Kresse, G.; Marsman, M.; Furthmuller, J. Vienna Ab-initio Simulation Package: VASP the GUIDE, 2010.
25. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
26. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
28. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
29. Devey, A. J.; Grau-Crespo, R.; de Leeuw, N. H. J. Phys. Chem. C 2008, 112, 10960-10967
30. Krier, G.; Jepsen, O.; Burkhardt, A.; Andersen, O. K. TB-LMTO-ASA Program, 4.7 ed.; Max Planck Institute for Solid State Research: Stuttgart, Germany, 1995.
31. Bučko, T.; Hafner, J.; Lebégue, S.; Ángyán, J. G. J. Phys. Chem. A 2010, 114, 11814-11824
32. Grimme, S. J. Comput. Chem. 2006, 27, 1787-1799
33. Bronger, W.; Kyas, A.; Muller, P. J. Solid State Chem. 1987, 70, 262-270
34. Rickard, D.; Goddard, W. L., III. Chem. Rev. 2007, 107, 514-562
35. Ellner, M. J. Less-Common Metals 1976, 48, 21-52
36. Tengner, S. Z. Anorg. Allg. Chem. 1938, 239, 126-132
37. Bader, R. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
38. Ewald, P. Ann. Phys. (Leipzig) 1921, 64, 253-287
39. Henkelman, G.; Arnaldsson, A.; Jónsson, H. Comput. Mater. Sci. 2006, 36, 354-360
40. Dronskowski, R.; Korczak, K.; Lueken, H.; Walter, J. Angew. Chem., Int. Ed. 2002, 41, 2528-2532
41. Landrum, G. A.; Dronskowski, R. Angew. Chem., Int. Ed. 1999, 38, 1389-1393
42. Silvestre, J.; Hoffmann, R. Inorg. Chem. 1985, 24, 4108-4119
43. Li, Y.-F.; Zhu, L.-F.; Guo, S.-D.; Xu, Y.-C.; Liu, B.-G. J. Phys.: Condens. Matter 2009, 21, 1157011-1157005
44. Bao, W.; Qiu, Y.; Huang, Q.; Green, M. A.; Zajdel, P.; Fitzsimmons, M. R.; Zhernenkov, M.; Chang, S.; Fang, M.; Qian, B. Phys. Rev. Lett. 2009, 102, 2470011-2470014
45. Zhang, L.; Singh, D. J.; Du, M. H. Phys. Rev. B 2009, 79, 0125061-0125064
46. Han, M. J.; Savrasov, S. Y. Phys. Rev. Lett. 2009, 103, 0670011-0670014