First-principles studies of Ce-doped RE2M2O 7 (RE = Y, La; M = Ti, Zr, Hf): A class of nonscintillators

Journal of Applied Physics

Volumn 109, Issue 8, 2011, Pages

  Chaudhry, A ^a,b   Canning, A ^a,b   Boutchko, R ^a   Weber, M J ^a   Grnbech Jensen, N ^a,b   Derenzo, S E ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CE 4F STATE; CONDUCTION-BAND MINIMUM; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL GROUPS; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; HIGH DENSITY; HOST MATERIALS; PSEUDOPOTENTIAL METHOD; VALENCE-BAND MAXIMUMS; Y COMPOUNDS;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRON MOBILITY; ELECTRONIC STRUCTURE; HAFNIUM; LANTHANUM COMPOUNDS; LUMINESCENCE; YTTRIUM; YTTRIUM COMPOUNDS; ZIRCONIUM;

LANTHANUM;

EID: 79955713106     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3561490     Document Type: Article

References (60)

1. E. V. D. van Loef, P. Dorenbos, C. W. E. van Eijk, K. Kramer, and H. U. Gudel, Appl. Phys. Lett. 79, 1573 (2001). 10.1063/1.1385342
2. K. S. Shah, J. Glodo, M. Klugerman, W. Higgins, T. Gupta, P. Wong, W. W. Moses, S. E. Derenzo, M. J. Weber, and P. Dorenbos, IEEE Trans. Nucl. Sci. 51, 2302 (2004). 10.1109/TNS.2004.832321
3. J. Glodo, E. V. D. van Loef, W. M. Higgins, and K. S. Shah, IEEE Trans. Nucl. Sci. 55, 1496 (2008). 10.1109/TNS.2008.922215
4. S. Kraft, E. Maddox, E.-J. Buis, A. Owens, F. G. Quarati, P. Dorenbos, W. Drozdowski, A. J. J. Bos, J. T. M. de Haas, H. Brouwer, C. Dathy, V. Ouspenski, S. Brandenburg, and R. Ostendorf, IEEE Trans. Nucl. Sci. 54, 873 (2007). 10.1109/TNS.2007.903515 (Pubitemid 47295043)
5. A. Kuhn, S. Surti, J. S. Karp, G. Muehllehner, F. M. Newcomer, and R. VanBerg, IEEE Trans. Nucl. Sci. 53, 1090 (2006). 10.1109/TNS.2006.873708 (Pubitemid 44109399)
6. B. D. Milbrath, B. J. Choate, J. E. Fast, W. K. Hensley, R. T. Kouzes, and J. E. Schweppe, Nucl. Instrum. Methods Phys. Res. A 572, 774 (2007). 10.1016/j.nima.2006.12.003 (Pubitemid 46240548)
7. A. Iltis, M. R. Mayhugh, P. Menge, C. M. Rozsa, O. Selles, and V. Solovyev, Nucl. Instrum. Methods Phys. Res. A 563, 359 (2006). 10.1016/j.nima.2006.02.192 (Pubitemid 43947331)
8. W. M. Higgins, A. Churilov, E. van Loef, J. Glodo, M. Squillante, and K. Shah, J. Cryst. Growth 310, 2085 (2008). 10.1016/j.jcrysgro.2007.12.041
9. A. V. Churilov, W. M. Higgins, A. G. Ostrogorsky, G. Ciampi, E. V. van Loef, S. Motakef, M. R. Overholt, and K. S. Shah, J. Cryst. Growth 310, 2094 (2008). 10.1016/j.jcrysgro.2007.11.189
10. S. E. Derenzo and M. J. Weber, Nucl. Instrum. Methods Phys. Res. A 422, 111 (1999). 10.1016/S0168-9002(99)01084-0 (Pubitemid 129664672)
11. M. Klintenberg, M. J. Weber, C. Dujardin, O. Eriksson, and S. E. Derenzo, Radiat. Eff. Defects Solids 154, 231 (2001). 10.1080/10420150108214058
12. M. Klintenberg, S. E. Derenzo, and M. J. Weber, Nucl. Instrum. Methods Phys. Res. A 486, 298 (2002). 10.1016/S0168-9002(02)00723-4 (Pubitemid 34661588)
13. M. J. Weber, J. Lumin. 100, 35 (2002). 10.1016/S0022-2313(02)00423-4 (Pubitemid 35433347)
14. A. Canning, A. Chaudhry, R. Boutchko, and N. Grnbech-Jensen, First-principles studies of luminescence in Ce-doped inorganic scintillators, Phys. Rev. B 83, 125115 (2011). 10.1103/PhysRevB.83.125115
15. S. Derenzo, E. Bourret-Courchesne, G. Bizarri, R. Borade, R. Boutchko, A. Canning, A. Chaudhry, G. Gundiah, S. Hanrahan, M. Janecek, Y. Porter-Eagleman, and M. J. Weber, Nucl. Instrum. Methods Phys. Res. A (2010). 10.1016/j.nima.2010.09.156
16. P. Dorenbos, J. Lumin. 91, 91 (2000). 10.1016/S0022-2313(00)00197-6
17. P. Dorenbos, J. Lumin. 91, 155 (2000). 10.1016/S0022-2313(00)00229-5
18. R. C. Ewing, W. J. Weber, and J. Lian, J. Appl. Phys. 95, 5949 (2004). 10.1063/1.1707213
19. D. Hwang, H. Kim, J. Kim, K. Cha, Y. Kim, and J. Lee, J. Catal. 193, 40 (to be published). 10.1006/jcat.2000.2875
20. Y. Ji, D. Jiang, and J. Shi, J. Mater. Res. 20, 567 (2005). 10.1557/JMR.2005.0073 (Pubitemid 41786973)
21. B. Mereu, A. Dimoulas, G. Vellianitis, G. Apostolopoulos, R. Scholz, and M. Alexe, Appl. Phys. A: Mater. Sci. Process. 80, 253 (2005). 10.1007/s00339-004-2910-9
22. S. E. Derenzo, M. S. Boswell, E. Bourret-Courchesne, R. Boutchko, T. F. Budinger, A. Canning, S. M. Hanrahan, M. Janecek, Q. Peng, Y. Porter-Chapman, J. D. Powell, C. A. Ramsey, S. E. Taylor, L.-W. Wang, M. J. Weber, and D. S. Wilson, IEEE Trans. Nucl. Sci. 55, 1458 (2008). 10.1109/TNS.2008.921932
23. A. Borisevich, M. Korzhik, and P. Lecoq, Nucl. Instrum. Methods Phys. Res. A 497, 206 (2003). 10.1016/S0168-9002(02)01913-7
24. Y. Ji, D. Jiang, Y. Liao, and J. Shi, Key Eng. Mat. 280-283, 577 (2005).
25. N. J. Cherepy, S. A. Payne, S. J. Asztalos, G. Hull, J. D. Kuntz, T. Niedermayr, S. Pimputkar, J. J. Roberts, R. D. Sanner, T. M. Tillotson, E. van Loef, C. M. Wilson, K. S. Shah, U. N. Roy, R. Hawrami, A. Burger, L. A. Boatner, W.-S. Choong, and W. W. Moses, IEEE Trans. Nucl. Sci. 56, 873 (2009). 10.1109/TNS.2009.2020165
26. M. J. Weber, Notes on electronegativity, private communication 6 June, (2010).
27. A. Canning, R. Boutchko, A. Chaudhry, and S. E. Derenzo, IEEE Trans. Nucl. Sci. 56, 944 (2009). 10.1109/TNS.2009.2019645
28. A. Chaudhry, A. Canning, R. Boutchko, Y. Porter-Chapman, E. Bourret-Courchesne, S. E. Derenzo, and N. Grnbech-Jensen, IEEE Trans. Nucl. Sci. 56, 949 (2009). 10.1109/TNS.2009.2013856
29. R. Boutchko, A. Canning, A. Chaudhry, R. Borade, E. Bourret-Courchesne, and S. E. Derenzo, IEEE Trans. Nucl. Sci. 56, 977 (2009). 10.1109/TNS.2009. 2018839
30. J. Andriessen, E. van der Kolk, and P. Dorenbos, Phys. Rev. B 76, 075124 (2007). 10.1103/PhysRevB.76.075124
31. S. Watanabe and K. Ogasawara, J. Phys. Soc. Jpn. 77, 084702 (2008). 10.1143/JPSJ.77.084702
32. P. A. Rodnyi, Physical Processes in Inorganic Scintillators (CRC Press, Boca Raton, FL, 1997).
33. M. Nikl, V. V. Laguta, and A. Vedda, Phys. Status Solidi B 245, 1701 (2008). 10.1002/pssb.200844039
34. G. Bergerhoff, R. Hundt, R. Sievers, and I. D. Brown, J. Chem. Inf. Comp. Sci. 23, 66 (1983).
35. ICSD (Inorganic Crystal Structure Database) Fachinformationszentrum (FIZ) Karlsruhe, Germany (2009); available at: http://www.fiz-karlsruhe.de/icsd.html.
36. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767 (1997). 10.1088/0953-8984/9/4/002
37. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
38. G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
39. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0 (Pubitemid 126412269)
40. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
41. P. Blchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50.17953
42. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
43. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
44. A. Rohrbach, J. Hafner, and G. Kresse, J. Phys.: Condens. Matter 15, 979 (2003). 10.1088/0953-8984/15/6/325
45. D. Singh, H. Takenaka, G. Jellison, Jr., and L. Boatner, Mater. Res. Soc. Symp. Proc. 1038, 1038O0201 (2008), Warrendale, PA.
46. M. T. Czyyk and G. A. Sawatzky, Phys. Rev. B 49, 14211 (1994). 10.1103/PhysRevB.49.14211
47. S. Okamoto, A. J. Millis, and N. A. Spaldin, Phys. Rev. Lett. 97, 56802 (2006). 10.1103/PhysRevLett.97.056802 (Pubitemid 44156699)
48. P. A. Cox, Transition Metal Oxides (Clarendon Press, Oxford, England, 1992).
49. I. Solovyev, N. Hamada, and K. Terakura, Phys. Rev. B 53, 7158 (1996). 10.1103/PhysRevB.53.7158
50. C. J. Calzado, N. C. Hernndez, and J. F. Sanz, Phys. Rev. B 77, 45118 (2008). 10.1103/PhysRevB.77.045118
51. M. A. Subramanian, G. Aravamudan, and G. V. Subba Rao, Prog. Solid State Chem. 15, 55 (1983). 10.1016/0079-6786(83)90001-8 (Pubitemid 13573694)
52. D. J. Lee, Y. K. Seo, Y. S. Lee, and H.-J. Noh, Solid State Commun. 150, 301 (2010). 10.1016/j.ssc.2009.09.048
53. Y. M. Ji, D. Y. Jiang, Z. H. Wu, T. Feng, and J. L. Shi, Mater. Res. Bull. 40, 1521 (2005). 10.1016/j.materresbull.2005.04.026 (Pubitemid 41023916)
54. E. V. van Loef, W. M. Higgins, J. Glodo, C. Brecher, A. Lempicki, V. Venkataramani, W. W. Moses, S. E. Derenzo, and K. S. Shah, IEEE Trans. Nucl. Sci. 54, 741 (2007). 10.1109/TNS.2007.896343 (Pubitemid 46957023)
55. S. M. Loureiro, Y. Gao, and V. Venkataramani, J. Am. Ceram. Soc. 88, 219 (2005). 10.1111/j.1551-2916.2004.00004.x (Pubitemid 41556738)
56. L. Havlak, P. Bohacek, M. Nikl, R. Kucerkova, and V. Studnicka, Opt. Mater. 32, 1372 (2010). 10.1016/j.optmat.2010.03.025
57. K. E. Sickafus, R. W. Grimes, J. A. Valdez, A. Cleave, M. Tang, M. Ishimaru, S. M. Corish, C. R. Stanek, and B. P. Uberuaga, Nature Mater. 6, 217 (2007). 10.1038/nmat1842 (Pubitemid 46353770)
58. E. van der Kolk, J. T. M. de Haas, A. J. J. Bos, C. W. E. van Eijk, and P. Dorenbos, J. Appl. Phys. 101, 083703 (2007). 10.1063/1.2715748 (Pubitemid 46685371)
59. J. Gracia, L. Seijo, Z. Barandiarn, D. Curulla, H. Niemansverdriet, and W. van Gennip, J. Lumin. 128, 1248 (2008). 10.1016/j.jlumin.2007.12.027
60. J. C. Garcia, A. T. Lino, L. M. R. Scolfaro, J. R. Leite, V. N. Freire, G. A. Farias, and E. F. da Silva, Jr., Phys. Status Solidi C 1, S236 (2004). 10.1002/pssc.200405147