Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO4, PbSeO4, SrCrO4, and SrSeO4

Inorganic Chemistry

Volumn 54, Issue 15, 2015, Pages 7524-7535

  Errandonea, Daniel ^a   Muñoz, Alfonso ^b   Rodríguez Hernández, Placida ^b   Proctor, John E ^c   Sapiña, Fernando ^a   Bettinelli, Marco ^d  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UNIVERSIDAD DE LA LAGUNA   (Spain)

^c UNIVERSITY OF SALFORD   (United Kingdom)

^d UNIVERSITY OF VERONA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIC ACID; LANTHANIDE; LEAD; LEAD CHROMATE; MONAZITE; SELENIC ACID; STRONTIUM; STRONTIUM CHROMATE;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; QUANTUM THEORY; VIBRATION; X RAY CRYSTALLOGRAPHY;

CHROMATES; CRYSTALLOGRAPHY, X-RAY; ELECTRONS; LEAD; METALS, RARE EARTH; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SELENIC ACID; STRONTIUM; VIBRATION;

EID: 84938370098     PISSN: 00201669     EISSN: 1520510X     Source Type: Journal    
DOI: 10.1021/acs.inorgchem.5b01135     Document Type: Article

References (60)

1. Lopez-Moreno, S.; Errandonea, D.; Rodriguez-Hernandez, P.; Muñoz, A. Inorg. Chem. 2015, 54, 1765-1777 10.1021/ic502690f
2. Errandonea, D.; Kumar, R. S. Mater. Res. Bull. 2014, 60, 206-211 10.1016/j.materresbull.2014.08.041
3. Vinogradova, N. S.; Shchapova, Y. V.; Votyakov, S. L.; Ryzhkov, M. V.; Ivanovskii, A. L. J. Struct. Chem. 2014, 55, 809-815 10.1134/S0022476614050023
4. Rafiuddin, M. R.; Mueller, E.; Grosvenor, A. P. J. Phys. Chem. C 2014, 118, 18000-18009 10.1021/jp5051996
5. Yakymchuk, C.; Brown, M. J. Geol. Soc. 2014, 171, 465-479 10.1144/jgs2013-115
6. Errandonea, D.; Bandiello, E.; Segura, A.; Hamlin, J. J.; Maple, M. B.; Rodriguez-Hernandez, P.; Muñoz, A. J. Alloys Compd. 2014, 587, 14-20 10.1016/j.jallcom.2013.10.179
7. Errandonea, D.; Popescu, C.; Achary, S. N.; Tyagi, A. K.; Bettinelli, M. Mater. Res. Bull. 2014, 50, 279-284 10.1016/j.materresbull.2013.10.047
8. Huang, T.; Lee, J. S.; Kung, J.; Lin, C. M. Solid State Commun. 2010, 150, 1845-1850 10.1016/j.ssc.2010.06.042
9. Clavier, N.; Podor, R.; Dacheux, N. J. Eur. Ceram. Soc. 2011, 31, 941-976 10.1016/j.jeurceramsoc.2010.12.019
10. Achary, S. N.; Errandonea, D.; Muñoz, A.; Rodriguez-Hernandez, P.; Manjon, F. J.; Krishna, P. S. R.; Patwe, S. J.; Grover, V.; Tyagi, A. K. Dalton Trans. 2013, 42, 14999-15015 10.1039/c3dt51823j
11. Williams, M. L.; Jercinovic, M. J.; Hetherington, C. J. Annu. Rev. Earth Planet. Sci. 2007, 35, 137-175 10.1146/annurev.earth.35.031306.140228
12. Ermakova, O.; Lopez-Solano, J.; Minikayev, R.; Carlson, S.; Kaminska, A.; Glowacki, M.; Berkowski, M.; Mujica, A.; Muñoz, A.; Paszkowicz, W. Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater. 2014, 70, 533-538 10.1107/S2052520614010816
13. Stoltzfus, M. W. Structure-property relationships in solid state materials: A computational approach emphasizing chemical bonding. Ph.D. Thesis, The Ohio State University, Columbus, OH, 2007.
14. Yin, J.; Zou, Z.; Ye, J. Chem. Phys. Lett. 2003, 378, 24-28 10.1016/S0009-2614(03)01238-7
15. Parhi, P.; Manivannan, V. J. Alloys Compd. 2009, 469, 558-564 10.1016/j.jallcom.2008.02.010
16. Gomez-Quero, S.; Hernandez-Mejia, C.; Hendrikx, R.; Rothenberg, G. Dalton Trans. 2012, 41, 12289-12295 10.1039/c2dt31191g
17. Bandiello, E.; Errandonea, D.; Martinez-Garcia, D.; Santamaria-Perez, D.; Manjon, F. J. Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 024108 10.1103/PhysRevB.85.024108
18. Miseki, Y.; Kitao, O.; Sayama, K. RSC Adv. 2015, 5, 1452-1455 10.1039/C4RA13049A
19. Schenker, R. P.; Brunold, T. C.; Güdel, H. U. Inorg. Chem. 1998, 37, 918-927 10.1021/ic971004g
20. Pistorius, C. W. F. T.; Pistorius, M. C. Zeitschrift für Kristallographie 1962, 117, 259-272 10.1524/zkri.1962.117.4.259
21. Effenberger, H.; Pertlik, F. Zeitschrift fur Kristallographie 1986, 176, 75-83 10.1524/zkri.1986.176.1-2.75
22. Wyckoff, R. W. G. Structure of Crystals; Interscience Publishers: New York, 1951; Vol. 3, pp 46-47.
23. Knight, K. S. Mineral. Mag. 2000, 64, 291 10.1180/002646100549193
24. Errandonea, D. J. Appl. Phys. 2010, 108, 033517 10.1063/1.3468149
25. Segura, A.; Sans, J. A.; Errandonea, D.; Martinez-Garcia, D.; Fages, V. Appl. Phys. Lett. 2006, 88, 011910 10.1063/1.2161392
26. Ruiz-Fuertes, J.; Lopez-Moreno, S.; Lopez-Solano, J.; Errandonea, D.; Segura, A.; Lacomba-Perales, R.; Muñoz, A.; Radescu, S.; Rodríguez-Hernández, P.; Gospodinov, M.; Nagornaya, L. L.; Tu, C. Y. Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 125202 10.1103/PhysRevB.86.125202
27. Panchal, V.; Errandonea, D.; Segura, A.; Rodriguez-Hernandez, P.; Muñoz, A.; Lopez-Moreno, S.; Bettinelli, M. J. Appl. Phys. 2011, 110, 043723 10.1063/1.3626060
28. Kresse, G.; Furthmuller, J. Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
29. Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Phys. Rev. Lett. 2008, 100, 136406 10.1103/PhysRevLett.100.136406
30. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864 10.1103/PhysRev.136.B864
31. Kresse, G.; Joubert, D. Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
32. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188 10.1103/PhysRevB.13.5188
33. Parlinski, K. Computer code PHONON, http://wolf.ifj.edu.pl/phonon/.
34. Baroni, S.; de Gironcoli, S.; dal Corso, A.; Giannozzi, P. Rev. Mod. Phys. 2001, 73, 515 10.1103/RevModPhys.73.515
35. Mujica, A.; Rubio, A.; Muñoz, A.; Needs, R. J. Rev. Mod. Phys. 2003, 75, 863 10.1103/RevModPhys.75.863
36. Cazorla, C.; Íñiguez, J. Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 214430 10.1103/PhysRevB.88.214430
37. Cazorla, C.; Boronat, J. Phys. Rev. B: Condens. Matter Mater. Phys. 2015, 91, 024103 10.1103/PhysRevB.91.024103
38. Birch, F. Phys. Rev. 1947, 71, 809 10.1103/PhysRev.71.809
39. Errandonea, D.; Santamaria-Perez, D.; Grover, V.; Achary, S. N.; Tyagi, A. K. J. Appl. Phys. 2010, 108, 073518 10.1063/1.3493048
40. Errandonea, D.; Pellicer-Porres, J.; Manjón, F. J.; Segura, A.; Ferrer-Roca, Ch.; Kumar, R. S.; Tschauner, O.; López-Solano, J.; Rodríguez-Hernández, P.; Radescu, S.; Mujica, A.; Muñoz, A.; Aquilanti, G. Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 224103 10.1103/PhysRevB.73.224103
41. Errandonea, D.; Kumar, R. S.; Ma, X.; Tu, C. J. Solid State Chem. 2008, 181, 355-364 10.1016/j.jssc.2007.12.010
42. Errandonea, D.; Pellicer-Porres, J.; Manjón, F. J.; Segura, A.; Ferrer-Roca, Ch.; Kumar, R. S.; Tschauner, O.; López-Solano, J.; Rodríguez-Hernández, P.; Radescu, S.; Mujica, A.; Muñoz, A.; Aquilanti, G. Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 174106 10.1103/PhysRevB.72.174106
43. Scheuermann, W.; Ritter, G. J.; Schutte, C. J. H. Z. Naturforsch., A: Phys. Sci. 1970, 25, 1856-1870 10.1515/zna-1970-1212
44. Scheuermann, W.; Schutte, C. J. H. J. Raman Spectrosc. 1973, 1, 619-627 10.1002/jrs.1250010611
45. Errandonea, D.; Gracia, L.; Lacomba-Perales, R.; Polian, A.; Chervin, J. C. J. Appl. Phys. 2013, 113, 123510 10.1063/1.4798374
46. Gracia, L.; Beltrán, A.; Errandonea, D.; Andrés, J. Inorg. Chem. 2012, 51, 1751-1759 10.1021/ic202056b
47. Ni, Y.; Hughes, J. M.; Mariano, N. Am. Mineral. 1995, 80, 21-26
48. Silva, E. N.; Ayala, A. P.; Guedes, I.; Paschoal, C. W. A.; Moreira, R. L.; Loong, C. K.; Boatner, L. A. Opt. Mater. 2006, 29, 224-230 10.1016/j.optmat.2005.09.001
49. Aoki, Y.; Konno, H.; Tachikawa, H.; Inagaki, M. Bull. Chem. Soc. Jpn. 2000, 73, 1197-1203 10.1246/bcsj.73.1197
50. Huang, T.; Shieh, S. R.; Akhmetov, A.; Liu, X.; Lin, C. M.; Lee, J. S. Phys. Rev. B 2010, 81, 21411
51. Errandonea, D.; Kumar, R. S.; Lopez-Solano, J.; Rodríguez-Hernández, P.; Muñoz, A.; Rabie, M. G.; Saez Puche, R. Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 134109 10.1103/PhysRevB.83.134109
52. Santamaría-Pérez, D.; Bandiello, E.; Errandonea, D.; Ruiz-Fuertes, J.; Gomis, O.; Sans, J. A.; Manjón, F. J.; Rodríguez-Hernández, P.; Muñoz, A. J. Phys. Chem. C 2013, 117, 12239-12248 10.1021/jp401524s
53. Long, Y. W.; Zhang, W. W.; Yang, L. X.; Yu, Y.; Yu, R. C.; Ding, S.; Liu, Y. L.; Jin, C. Q. Appl. Phys. Lett. 2005, 87, 181901 10.1063/1.2117624
54. Hardcastle, F. D.; Wachs, I. E. J. Raman Spectrosc. 1995, 26, 397-405 10.1002/jrs.1250260603
55. Cioslowski, J.; Liu, G.; Mosquera Castro, R. A. Chem. Phys. Lett. 2000, 331, 497-501 10.1016/S0009-2614(00)01209-4
56. Weckhuysen, B. M.; Wachs, I. E. J. Chem. Soc., Faraday Trans. 1996, 92, 1969 10.1039/ft9969201969
57. Itoh, M.; Yokota, H.; Horimoto, M.; Fujita, M.; Usuki, Y. Phys. Status Solidi B 2002, 231, 595-600 10.1002/1521-3951(200206)231:2<595::AID-PSSB595>3.0.CO;2-W
58. Tauc, J. Mater. Res. Bull. 1968, 3, 37-46 10.1016/0025-5408(68)90023-8
59. Lacomba-Perales, R.; Ruiz-Fuertes, J.; Errandonea, D.; Martínez-García, D.; Segura, A. EPL 2008, 83, 37002 10.1209/0295-5075/83/37002
60. Urbach, F. Phys. Rev. 1953, 92, 1324 10.1103/PhysRev.92.1324