The electronic structure of zircon-type orthovanadates: Effects of high-pressure and cation substitution

Journal of Applied Physics

Volumn 110, Issue 4, 2011, Pages

  Panchal, V ^a   Errandonea, D ^a   Segura, A ^a   Rodrguez Hernandez, P ^b   Muoz, A ^b   Lopez Moreno, S ^b   Bettinelli, M ^c  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UNIVERSIDAD DE LA LAGUNA   (Spain)

^c UNIVERSITY OF VERONA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAP ENERGY; BAND GAPS; CATION SUBSTITUTIONS; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES CALCULATION; FUNCTION OF PRESSURE; NEGATIVE VALUES; ORTHOVANADATES; POSITIVE VALUE; PRESSURE COEFFICIENTS; SCHEELITE PHASE; STRUCTURAL PHASE TRANSITION; STRUCTURAL SEQUENCES;

CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HIGH PRESSURE EFFECTS; MOLECULAR ORBITALS; PHOSPHATE MINERALS; POSITIVE IONS; TUNGSTATE MINERALS;

ZIRCON;

EID: 80052421908     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3626060     Document Type: Article

References (56)

1. A. Rapaport, V. David, M. Bass, C. Deka, and L. A. Boatner, J. Lumin. 85, 155 (1999). 10.1016/S0022-2313(99)00060-5
2. A. Rapaport, O. Moteau, M. Bass, L. A. Boatner, and C. Deka, J. Opt. Soc. Am. B 16, 11 (1999). 10.1364/JOSAB.16.000911
3. A. Lempicki, E. Berman, A. J. Wojtowicz, M. Balcerzyk, and L. A. Boatner, IEEE Trans. Nucl. Sci. 40, 384 (1993). 10.1109/23.256585
4. A. J. Wojtowicz, D. Wisniewski, A. Lempicki, and L. A. Boatner, Radiation Effects and Defects in Solids (Overseas Publishers Association, Amsterdam, 1995).
5. S. W. Allison, L. A. Boatner, and G. T. Gillies, Appl. Opt. 34, 5624 (1995). 10.1364/AO.34.005624
6. L. A. Boatner, M. M. Abraham, and B. C. Sales, Inorg. Chim. Acta 94, 146 (1984).
7. T. Aldred, Acta Crystallogr. B 40, 569 (1984). 10.1107/S0108768184002718
8. R. W. G. Wyckoff, Crystal Structures, 2nd ed. (Interscience, New York, 1965).
9. D. Errandonea, R. Lacomba-Perales, J. Ruiz-Fuertes, A. Segura, S. N. Achary, and A. K. Tyagi, Phys. Rev. B 79, 184104 (2009). 10.1103/PhysRevB.79. 184104
10. X. Wang, I. Lao, K. Syassen, M. Hanfland, and B. Ferrand, Phys. Rev. B 70, 064109 (2004). 10.1103/PhysRevB.70.064109
11. R. Mittal, A. B. Garg, V. Vijayakumar, S. N. Achary, A. K. Tyagi, B. K. Godwal, E. Busetto, A. Lausi, and S. L. Chaplot, J. Phys. Condens. Matter 20, 075223 (2008). 10.1088/0953-8984/20/7/075223
12. D. Errandonea, R. S. Kumar, L. Gracia, A. Beltrn, S. N. Achary, and A. K. Tyagi, Phys. Rev. B 80, 094101 (2009). 10.1103/PhysRevB.80.094101
13. A. Jayaraman, G. A. Kourouklis, G. P. Espinosa, A. S. Cooper, and L. G. Van Uitert, J. Phys. Chem. Solids 48, 755 (1987). 10.1016/0022-3697(87)90072-2
14. S. J. Duclos, A. Jayaraman, G. P. Espinosa, A. S. Cooper, and R. G. Maines, J. Phys. Chem. Solids 50, 769 (1989). 10.1016/0022-3697(89)90055-3
15. R. Rao, A. B. Garg, T. Shakuntala, S. N. Achary, and A. K. Tyagi, J. Solid State Chem. 182, 1879 (2009). 10.1016/j.jssc.2009.05.003
16. F. J. Manjon, P. Rodriguez-Hernandez, A. Muoz, A. H. Romero, D. Errandonea, and K. Syassen, Phys. Rev. B 81, 075202 (2010). 10.1103/PhysRevB.81. 075202
17. V. Panchal, F. J. Manjon, D. Errandonea, P. Rodriguez-Hernandez, J. Lopez-Solano, A. Muoz, S. N. Achary, and A. K. Tyagi, Phys. Rev. B 83, 064111 (2011). 10.1103/PhysRevB.83.064111
18. L. Li, W. Yu, Y. Long, and C. Jin, Solid State Commun. 137, 358 (2006). 10.1016/j.ssc.2005.12.021
19. J. Lopez-Solano, P. Rodriguez-Hernandez, and A. Muoz, High Press. Res. 29, 582 (2009). 10.1080/08957950903417444
20. D. Errandonea, R. Kumar, J. Lopez-Solano, P. Rodriguez-Hernandez, A. Muoz, M. G. Rabie, and R. Saez Puche, Phys. Rev. B 83, 134109 (2011). 10.1103/PhysRevB.83.134109
21. D. Errandonea, D. Martinez-Garcia, R. Lacomba-Perales, J. Ruiz-Fuertes, and A. Segura, Appl. Phys. Lett. 89, 091913 (2006). 10.1063/1.2345228
22. M. R. Dolgos, A. M. Paraskos, M. W. Stoltzfus, S. C. Yarnell, and P. M. Woodward, J. Solid State Chem. 182, 1964 (2009). 10.1016/j.jssc.2009.04.032
23. R. Lacomba-Perales, J. Ruiz-Fuertes, D. Errandonea, D. Martinez-Garcia, and A. Segura, EPL 83, 37002 (2008). 10.1209/0295-5075/83/37002
24. S. H. Smith and B. M. Wanklyn, J. Cryst. Growth 21, 23 (1974). 10.1016/0022-0248(74)90145-6
25. H. K. Mao, J. Xu, and P. M. Bell, J. Geophys. Res. 91, 4673 (1986). 10.1029/JB091iB05p04673
26. A. Segura, J. A. Sanz, D. Errandonea, D. Martinez-Garcia, and V. Fages, Appl. Phys. Lett. 88, 011910 (2006). 10.1063/1.2161392
27. J. Ruiz-Fuertes, D. Errandonea, F. J. Manjon, D. Martinez-Garcia, A. Segura, V. V. Ursaki, and I. M. Tiginyanu, J. Appl. Phys. 103, 063710 (2008). 10.1063/1.2887992
28. P. Hohenberg and W. Kohn, Phys. Rev. 136, 3864 (1964). 10.1103/PhysRev.136.B864
29. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 10.1103/PhysRevB.47.558
30. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994); 10.1103/PhysRevB.49.14251
31. G. Kresse and J. Furthmller, Comput. Mater. Sci. 6, 15 (1996); 10.1016/0927-0256(96)00008-0
32. G. Kresse and J. Furthmller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
33. P. E. Blchl, Phys. Rev. B 50, 17953 (1994); 10.1103/PhysRevB.50.17953
34. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
35. J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
36. A. Mujica, A. Rubio, A. Muoz, and R. J. Needs, Rev. Mod. Phys. 79, 863 (2003). 10.1103/RevModPhys.75.863
37. F. J. Manjn, D. Errandonea, N. Garro, J. Pellicer-Porres, J. Lpez-Solano, P. Rodrguez Hernndez, S. Radescu, A. Mujica, and A. Muoz, Phys. Rev. B 74, 144112 (2006). 10.1103/PhysRevB.74.144112
38. L. Gracia, A. Beltrn, and D. Errandonea, Phys. Rev. B 80, 094105 (2009). 10.1103/PhysRevB.80.094105
39. F. Urbach, Phys. Rev. 92, 1324 (1953). 10.1103/PhysRev.92.1324
40. M. W. Stoltzfus, P. M. Woodward, R. Seshadri, J. H. Klepeis, and B. Bursten, Inorg. Chem. 46, 3839 (2007). 10.1021/ic061157g
41. C. H. Huang, G. Zhang, Y. Wei, L. X. Huang, H. Y. Zhu, and X. J. Huang, Optik 121, 595 (2010). 10.1016/j.ijleo.2008.09.018
42. D. Millers, H. M. Yochum, V. Pankratov, P. Potera, and L. Grigorjeva, Phys. Status Solidi C 4, 1155 (2007). 10.1002/pssc.v4:3
43. A. H. Krumpel, E. van der Kolk, E. Cavalli, P. Boutinaud, M. Bettinelli, and P. Dorenbos, J. Phys.: Condens. Matter 21, 115503 (2009). 10.1088/0953-8984/21/11/115503
44. G. Picardi, F. Varsano, F. Decker, U. Opara-Krasovec, and A. Surca, Electrochim. Acta 44, 3157 (1999). 10.1016/S0013-4686(99)00033-X
45. L. Sun, X. Zhao, Y. Li, P. Li, H. Sun, X. Cheng, and W. Fan, J. Appl. Phys. 108, 093519 (2010). 10.1063/1.3499308
46. H. Cong, H. Zhang, B. Yao, W. Yu, X. Zhao, J. Wang, and G. Zhang, Cryst. Growth Des. 10, 4389 (2010). 10.1021/cg1004962
47. A. B. Garg, R. Rao, T. Sakuntala, B. N. Wani, and V. Vijayakumar, J. Appl. Phys. 106, 063513 (2009). 10.1063/1.3223327
48. V. Panchal, private communication (2011).
49. V. Panchal, S. Lpez-Moreno, D. Santamara-Pérez, D. Errandonea, F. J. Manjn, P. Rodrguez-Hernandez, A. Muoz, S. N. Achary, and A. K. Tyagi, Phys. Rev. B 84, 024111 (2011). 10.1103/PhysRevB.84.024111
50. R. Lacomba-Perales, D. Errandonea, Y. Meng, and M. Bettinelli, Phys. Rev. B 81, 064113 (2010). 10.1103/PhysRevB.81.064113
51. D. Errandonea, EPL 77, 56001 (2007). 10.1209/0295-5075/77/56001
52. A. Walsh, Y. Yan, M. N. Huda, M. M Al-Jassim, and S. H. Wei, Chem. Mater. 21, 547 (2009). 10.1021/cm802894z
53. D. Errandonea, D. Santamaria-Perez, S. N. Achary, A. K. Tyagi, P. Gall, and P. Gougeon, J. Appl. Phys. 109, 043510 (2011). 10.1063/1.3553850
54. D. Errandonea and F. J. Manjon, Prog. Mater. Sci. 53, 711 (2008). 10.1016/j.pmatsci.2008.02.001
55. R. Lacomba-Perales, D. Errandonea, A. Segura, J. Ruiz-Fuertes, P. Rodrguez-Hernndez, S. Radescu, J. Lpez-Solano, A. Mujica, and A. Muoz, J. Appl. Phys. 110, 043703 (2011). 10.1063/1.3622322
56. Y. Zhang, N. A. W. Holzwarth, and R. T. Williams, Phys. Rev B 57, 12738 (1998). 10.1063/1.3622322