Experimental and theoretical charge density distribution of the colossal magnetoresistive transition metal sulfide Fe Cr2 S4

Journal of Chemical Physics

Volumn 128, Issue 4, 2008, Pages

  Lo Presti, Leonardo ^a   Destro, Riccardo ^a  

^a UNIVERSITY OF MILAN   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CHARGE DENSITY; MAGNETORESISTANCE; PHASE TRANSITIONS; QUANTUM THEORY; SINGLE CRYSTALS; X RAY DIFFRACTION;

BONDED INTERACTIONS; CHARGE DENSITY DISTRIBUTION; MULTIPOLE FORMALISM; TOPOLOGICAL INDICATORS;

SULFIDE MINERALS;

EID: 38849145817     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2822160     Document Type: Article

References (70)

1. V. E. Vigdergauz and V. A. Chanturyia, Trans. Nonferrous Met. Soc. China TNMCEW 1003-6326 10, 30 (2000).
2. M. Pier, Z. Elektrochem. ZEELAI 0372-8382 35, 291 (1949).
3. R. R. Chianelli, Oil Gas Sci. Technol. OGSTFA 10.2516/ogst:2006022a 61, 503 (2006).
4. A. Rohrbach, J. Hafner, and G. Kresse, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/6/325 15, 979 (2003).
5. M. S. Park, S. K. Kwon, S. J. Youn, and B. I. Min, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.10018 59, 10018 (1999).
6. S. J. Kim, W. C. Kim, and C. S. Kim, J. Magn. Magn. Mater. JMMMDC 0304-8853 242-245, 201 (2002).
7. J. Y. Park and K. J. Kim, Hyperfine Interact. HYINDN 0304-3843 10.1007/s10751-006-9435-x 169, 1267 (2006).
8. A. P. Ramirez, R. J. Cava, and J. Krajewski, Nature (London) NATUAS 0028-0836 10.1038/386156a0 386, 156 (1997).
9. P. Grünberg, Phys. Today PHTOAD 0031-9228 54 (5), 31 (2001).
10. G. A. Prinz, Science SCIEAS 0036-8075 10.1126/science.282.5394.1660 282, 1660 (1998).
11. J.-H. Park, C. T. Chen, S.-W. Cheong, W. Bao, G. Meigs, V. Chakarian, and Y. U. Idzerda, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.4215 76, 4215 (1996).
12. C. Zener, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.81.440 81, 440 (1951).
13. C. Zener, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.82.403 82, 403 (1951).
14. E. Z. Kurmaev, A. V. Postnikov, H. M. Palmer, C. Greaves, St. Bartkowski, V. Tsurkan, M. Demeter, D. Hartmann, M. Neumann, D. A. Zatsepin, V. R. Galakhov, S. N. Shamin, and V. Trofimova, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/12/25/306 12, 5411 (2000).
15. Z. Yang, S. Tan, Z. Chen, and Y. Zhang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.13872 62, 13872 (2000).
16. A. Nath, Z. Klencsár, E. Kuzmann, Z. Homonnay, A. V́rtes, A. Simopoulos, E. Devlin, G. Kallias, A. P. Ramirez, and R. J. Cava, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.212401 66, 212401 (2002).
17. Z. Chen, S. Tan, Z. Yang, and Y. Zhang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.11172 59, 11172 (1999).
18. Z. Yang, S. Tan, and Y. Zhang, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(00)00241-6 115, 679 (2000).
19. V. Tsurkan, M. Baran, R. Szymczac, H. Szymczac, and R. Tidecks, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(00)00760-2 296, 301 (2001).
20. V. Tsurkan, M. Lohmann, H.-A. Krug von Nidda, A. Loidl, S. Horn, and R. Tidecks, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.125209 63, 125209 (2001).
21. V. Tsurkan, J. Hemberger, M. Klemm, S. Klimm, A. Loidl, S. Horn, and R. Tidecks, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1405827 90, 4639 (2001).
22. M. Mertinat, V. Tsurkan, D. Samusi, R. Tidecks, and F. Haider, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.100408 71, 100408 (2005).
23. G. Shirane, D. E. Cox, and S. J. Pickart, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1713556 35, 954 (1964).
24. H. Göbel, J. Magn. Magn. Mater. JMMMDC 0304-8853 10.1016/0304-8853(76)90025-1 3, 143 (1976).
25. L. Lo Presti, D. Invernizzi, R. Soave, and R. Destro, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.09.037 416, 28 (2005).
26. V. Fritsch, J. Deisenhofer, R. Fichtl, J. Hemberger, H.-A. Krug von Nidda, M. Mücksch, M. Nicklas, D. Samusi, J. D. Thompson, R. Tidecks, V. Tsurkan, and A. Loidl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.144419 67, 144419 (2003).
27. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1990).
28. C. Gatti, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.399.65073 220, 399 (2005).
29. E. Espinosa, I. Alkorta, J. Elguero, and E. Molins, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1501133 117, 5529 (2002).
30. Y. A. Abramov, Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 0108-7673 10.1107/S010876739601495X 53, 264 (1997).
31. E. Espinosa, E. Molins, and C. Lecomte, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(98)00036-0 285, 170 (1998).
32. A. Holladay, P. Leung, and P. Coppens, Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 0108-7673 10.1107/S0108767383000823 39, 377 (1983).
33. V. Tsurkan, I. Fita, M. Baran, R. Puzniak, D. Samusi, R. Szymczac, H. Szymczac, S. Klimm, M. Klemm, S. Horn, and R. Tidecks, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1380410 90, 875 (2001).
34. S. Samson, E. Goldish, and C. J. Dick, J. Appl. Crystallogr. JACGAR 0021-8898 10.1107/S0021889880012484 13, 425 (1980).
35. R. Destro, Aust. J. Phys. AUJPAS 0004-9506 41, 503 (1988).
36. R. Destro, R. E. Marsh, and R. Bianchi, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100315a022 92, 966 (1988).
37. W. R. Busing and H. A. Levy, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X57000584 10, 180 (1957).
38. R. F. Stewart, M. A. Spackman, and C. Flensburg, VALRAY User'sManual, Version 2.1 (Carnegie Mellon University Press, Pittsburgh/University of Copenhagen Press, Copenhagen, 2000).
39. R. F. Stewart, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S056773947600123X 32, 565 (1976).
40. E. Clementi and C. Roetti, At. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/S0092-640X(74)80016-1 14, 177 (1974).
41. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1673374 52, 2769 (1970).
42. E. Clementi and C. Roetti, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1680973 60, 4725 (1974).
43. P. J. Becker and P. Coppens, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739474000337 30, 129 (1974).
44. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL2003 User's Manual (University of Torino Press, Torino, 2003).
45. M. Catti, G. Valerio, and R. Dovesi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.7441 51, 7441 (1995).
46. E. Ruiz, M. Llunell, and P. Alemany, J. Solid State Chem. JSSCBI 0022-4596 10.1016/S0022-4596(03)00238-X 176, 400 (2003).
47. A. Lichanot, E. Apr̀, and R. Dovesi, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.2221770111 177, 157 (1993).
48. N. K. Hansen and P. Coppens, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739478001886 34, 909 (1978).
49. E. Espinosa, E. Molins, and C. Lecomte, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.1820 56, 1820 (1997).
50. C.-R. Lee, T.-H. Tang, L. Chen, C.-C. Wang, and Y. Wang, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/j.jpcs.2004.08.007 65, 1957 (2004).
51. D. Leusser, J. Henn, N. Kocher, B. Engels, and D. Stalke, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja038941+ 126, 1781 (2004).
52. P. M. Dominiak and P. Coppens, Acta Crystallogr., Sect. A: Found. Crystallogr. ACACEQ 0108-7673 10.1107/S0108767306003266 62, 224 (2006).
53. Obtained with the following software: K. Brandenburg and H. Putz, DIAMOND-Crystal and Molecular Structure Visualization, version 3.1d, Crystal Impact GbR: Bonn, 2006, http://www.crystalimpact.com/diamond
54. R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739476001551 32, 751 (1976).
55. D. Cremer and E. Kraka, Croat. Chem. Acta CCACAA 0011-1643 57, 1259 (1984).
56. See EPAPS Document No. E-JCPSA6-128-804801 for the input to the final stage of the refinement including the adopted constraints for the variable coefficients of the multipoles and for Table S5 with the ring and cage critical points. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).
57. R. Bianchi, G. Gervasio, and D. Marabello, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic991316e 39, 2360 (2000).
58. R. F. W. Bader and H. Esśn, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.446956 80, 1943 (1984).
59. G. Gervasio, R. Bianchi, and D. Marabello, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.02.043 387, 481 (2004).
60. G. V. Gibbs, D. F. Cox, K. M. Rosso, N. L. Ross, R. T. Downs, and M. A. Spackman, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp065086i 111, 1923 (2007).
61. J. Meister and W. H. E. Schwarz, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100084a048 98, 8245 (1994).
62. F. L. Hirshfeld, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF00549096 44, 129 (1977).
63. P. Bultinck, C. Van Alsenoy, P. W. Ayers, and R. Carbó-Dorca, J. Chem. Phys. JCPSA6 0021-9606 126, 1444111 (2007).
64. R. Bianchi, C. Gatti, V. Adovasio, and M. Nardelli, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768195016879 52, 471 (1996).
65. Y. A. Abramov, L. Brammer, W. T. Klooster, and R. M. Bullock, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic9809660 37, 6317 (1998).
66. T.-S. Hwang and Y. Wang, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9724683 102, 3726 (1998).
67. C.-R. Lee, C.-C. Wang, K.-C. Chen, G.-H. Lee, and Y. Wang, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp982696c 103, 156 (1999).
68. W. Scherer, P. Sirsch, D. Shorokhov, M. Tafipolsky, G. S. McGrady, and E. Gullo, Chem.-Eur. J. CEUJED 0947-6539 10.1002/chem.200304909 9, 6057 (2003).
69. G. S. McGrady, A. Haaland, H. P. Verne, H. V. Volden, A. J. Downs, D. Shorokhov, G. Eickerling, and W. Scherer, Chem.-Eur. J. CEUJED 0947-6539 10.1002/chem.200400808 11, 4921 (2005).
70. Performed with the 4.3win32 version of the following software: P. Flükiger, H. P. Lüthi, S. Portmann, and J. Weber, MOLEKEL, Swiss Center for Scientific Computing, Manno, 2000, http://www.cscs.ch/molekel