First-principles studies of electronic, optical, and vibrational properties of LaVO4 polymorph

Journal of Applied Physics

Volumn 108, Issue 9, 2010, Pages

  Sun, Liming ^a   Zhao, Xian ^a   Li, Yanlu ^a   Li, Pan ^a   Sun, Honggang ^a   Cheng, Xiufeng ^a   Fan, Weiliu ^a  

^a SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION COEFFICIENTS; ANTI-BONDING STATE; ANTIBONDING; BENDING VIBRATIONS; CHEMICAL BONDINGS; COVALENT NATURE; DIELECTRIC FUNCTIONS; DIELECTRIC TENSORS; DIRECT BAND GAP; ENERGY-LOSS SPECTRUM; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HIGH FREQUENCY HF; INDIRECT BAND GAP; INFRARED AND RAMAN SPECTROSCOPY; IONIC NATURE; LATTICE VIBRATION CONTRIBUTION; LINEAR RESPONSE METHOD; LOW FREQUENCY; PHOTON ENERGY; PLANE-WAVE PSEUDOPOTENTIAL METHOD; POTENTIAL APPLICATIONS; STRETCHING VIBRATIONS; VIBRATIONAL PROPERTIES;

ABSORPTION SPECTROSCOPY; COVALENT BONDS; DENSITY FUNCTIONAL THEORY; DIELECTRIC DEVICES; DIELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; LANTHANUM; LATTICE VIBRATIONS; POLYMORPHISM; RAMAN SPECTROSCOPY; REFRACTIVE INDEX; STRETCHING; TENSORS; VIBRATIONAL SPECTRA;

ELECTRON ENERGY LOSS SPECTROSCOPY;

EID: 78649237421     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3499308     Document Type: Article

References (38)

1. E. A. Maunders and E. G. Deshaser, J. Opt. Soc. Am. JOSAAH 0030-3941 61, 68 (1971).
2. M. Bass, IEEE J. Quantum Electron. IEJQA7 0018-9197 11, 938 (1975). 10.1109/JQE.1975.1068554
3. J. R. O'Connor, Appl. Phys. Lett. APPLAB 0003-6951 9, 407 (1966). 10.1063/1.1754631
4. R. A. Fields, M. Birnbaum, and C. L. Fincher, Appl. Phys. Lett. APPLAB 0003-6951 51, 1885 (1987). 10.1063/1.98500
5. A. K. Levine and F. C. Papilla, Appl. Phys. Lett. APPLAB 0003-6951 5, 118 (1964). 10.1063/1.1723611
6. M. Yu, J. Lin, Z. Wang, J. Fu, S. Wang, H. J. Zhang, and Y. C. Han, Chem. Mater. CMATEX 0897-4756 14, 2224 (2002). 10.1021/cm011663y
7. Z. M. Fang, Q. Hong, Z. H. Zhou, S. J. Dai, W. Z. Weng, and H. L. Wan, Catal. Lett. CALEER 1011-372X 61, 39 (1999). 10.1023/A:1019096116289
8. B. C. Chakoumakos, M. M. Abraham, and L. A. Boatner, J. Solid State Chem. JSSCBI 0022-4596 109, 197 (1994). 10.1006/jssc.1994.1091
9. Y. Oka, T. Yao, and N. Yamamoto, J. Solid State Chem. JSSCBI 0022-4596 152, 486 (2000). 10.1006/jssc.2000.8717
10. F. C. Palilla, A. K. Levine, and M. J. Rinkevics, J. Electrochem. Soc. JESOAN 0013-4651 112, 776 (1965). 10.1149/1.2423693
11. U. Rambabu, D. P. Amalnerkar, B. B. Kale, and S. Buddhudu, Mater. Res. Bull. MRBUAC 0025-5408 35, 929 (2000). 10.1016/S0025-5408(00)00287-7
12. C. J. Jia, L. D. Sun, F. Luo, X. C. Jiang, L. H. Wei, and C. H. Yan, Appl. Phys. Lett. APPLAB 0003-6951 84, 5305 (2004). 10.1063/1.1763981
13. C. J. Jia, L. D. Sun, L. P. You, X. C. Jiang, F. Luo, Y. C. Pang, and C. H. Yan, J. Phys. Chem. B JPCBFK 1089-5647 109, 3284 (2005). 10.1021/jp045967u (Pubitemid 40352293)
14. W. L. Fan, W. Zhao, L. P. You, X. Y. Song, W. M. Zhang, H. Y. Yu, and S. X. Sun, J. Solid State Chem. JSSCBI 0022-4596 177, 4399 (2004). 10.1016/j.jssc.2004.08.027
15. W. L. Fan, X. Y. Song, Y. X. Bu, S. X. Sun, and X. Zhao, J. Phys. Chem. B JPCBFK 1089-5647 110, 23247 (2006). 10.1021/jp0646832 (Pubitemid 46063852)
16. W. L. Fan, X. Y. Song, S. X. Sun, and X. Zhao, J. Solid State Chem. JSSCBI 0022-4596 180, 284 (2007). 10.1016/j.jssc.2006.10.019 (Pubitemid 46109524)
17. W. L. Fan, Y. X. Bu, X. Y. Song, S. X. Sun, and X. Zhao, Cryst. Growth Des. CGDEFU 1528-7483 7, 2361 (2007). 10.1021/cg060807o
18. J. F. Liu and Y. D. Li, Adv. Mater. ADVMEW 0935-9648 19, 1118 (2007). 10.1002/adma.200600336 (Pubitemid 46942279)
19. J. F. Liu and Y. D. Li, J. Mater. Chem. JMACEP 0959-9428 17, 1797 (2007). 10.1039/b617959b (Pubitemid 46980340)
20. J. F. Liu, W. Chen, X. W. Liu, K. B. Zhou, and Y. D. Li, Nano Res. ZZZZZZ 1998-0124 1, 46 (2008). 10.1007/s12274-008-8002-y
21. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 14, 2717 (2002). 10.1088/0953-8984/14/11/301 (Pubitemid 34288361)
22. D. Vanderbilt, Phys. Rev. B PLRBAQ 0556-2805 41, 7892 (1990). 10.1103/PhysRevB.41.7892
23. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PLRBAQ 0556-2805 46, 6671 (1992). 10.1103/PhysRevB.46.6671
24. J. P. Perdew K. Burke and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
25. D. Sanchez-Portal, E. Artacho, and J. M. Soler, Solid State Commun. SSCOA4 0038-1098 95, 685 (1995). 10.1016/0038-1098(95)00341-X
26. M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne, Phys. Rev. B PLRBAQ 0556-2805 54, 16317 (1996). 10.1103/PhysRevB.54.16317
27. J. Bashir and M. N. Khan, Mater. Lett. MLETDJ 0167-577X 60, 470 (2006).
28. C. Yu, M. Yu, C. Li, C. Zhang, P. Yang, and J. Lin, Cryst. Growth Des. CGDEFU 1528-7483 9, 783 (2009). 10.1021/cg8003189
29. P. Parhi and V. Manivannan, Solid State Sci. SSSCFJ 1293-2558 10, 1012 (2008). 10.1016/j.solidstatesciences.2007.11.038
30. G. Lucovsky, J. L. Whitten, and Y. Zhang, Solid-State Electron. SSELA5 0038-1101 46, 1687 (2002). 10.1016/S0038-1101(02)00160-0 (Pubitemid 35214305)
31. P. Y. Yu and M. Cardona, Fundamentals of Semiconductors (Springer-Verlag, Berlin, 1996).
32. S. Saha and T. P. Sinha, Phys. Rev. B PLRBAQ 0556-2805 62, 8828 (2000). 10.1103/PhysRevB.62.8828 (Pubitemid 32367348)
33. M. Q. Cai, Z. Yin, and M. S. Zhang, Appl. Phys. Lett. APPLAB 0003-6951 83, 2805 (2003). 10.1063/1.1616631
34. H. Y. He, R. Orlando, M. A. Blanco, R. Pandey, E. Amzallag, I. Baraille, and M. Rerat, Phys. Rev. B PLRBAQ 0556-2805 74, 195123 (2006). 10.1103/PhysRevB.74.195123 (Pubitemid 44833669)
35. See e.g., X. Zhao and D. Vanderbilt, Phys. Rev. B PLRBAQ 0556-2805 65, 075105 (2002) 10.1103/PhysRevB.65.075105; X. Zhao and D. Vanderbilt, Phys. Rev. B PLRBAQ 0556-2805 65, 233106 (2002). 10.1103/PhysRevB.65.233106
36. P. Bruesch, Phonon: Theory and Experiments-II (Springer, Berlin, 1986).
37. R. Lisiecki, W. Ryba-Romanowski, E. Cavalli, and M. Bettinelli, J. Lumin. JLUMA8 0022-2313 130, 131 (2010). 10.1016/j.jlumin.2009.07.037
38. 4.