First-principles study of the optical properties of BeO in its ambient and high-pressure phases

Journal of Physics and Chemistry of Solids

Volumn 70, Issue 5, 2009, Pages 789-795

  Groh, David ^a   Pandey, Ravindra ^a   Sahariah, Munima B ^b   Amzallag, Emilie ^c   Baraille, Isabelle ^c   Rérat, Michel ^c  

^a MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^b INSTITUTE OF ADVANCED STUDY IN SCIENCE AND TECHNOLOGY   (India)

^c UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

A. Optical materials; D. Electronic structure

Indexed keywords

A. OPTICAL MATERIALS; BAND GAPS; D. ELECTRONIC STRUCTURE; DIELECTRIC FUNCTIONS; ELECTRON DENSITY FUNCTIONAL THEORIES; EXPERIMENTAL VALUES; FINITE-FIELD METHOD; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES STUDY; HIGH-PRESSURE PHASIS; INDEX OF REFRACTION; LOSS FUNCTIONS; PACKING DENSITY; ROCK SALT; SUM OVER STATE; WIDE ENERGY RANGE; WURTZITE; WURTZITE PHASE; ZINC-BLENDE;

BERYLLIUM; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; OPTICAL MATERIALS; REFRACTIVE INDEX; SOLID STATE PHYSICS; ZINC SULFIDE;

DENSITY FUNCTIONAL THEORY;

EID: 67349215693     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpcs.2009.03.013     Document Type: Article

References (32)

1. Ivanov V., Kirm M., Pustovarov V., and Kruzhalov A. Intrinsic luminescence in oriented BeO crystals under VUV and inner-shell excitation. Radiat. Meas. 42 (2007) 742-745
2. Zhezherun P.I.F., Sadikov I.P., Taraban'ko V.A., and Chernyshov A.A. Measuring the moderation length of fission neutrons in sintered beryllium oxide at energies of 1.44 and 0.3 eV. At. Energy 13 (1963) 860-866
3. Lichanot A., Chaillet M., Larrieu C., Dovesi R., and Pisani C. Ab initio Hartree-Fock study of solid beryllium oxide: structure and electronic properties. Chem. Phys. 164 (1992) 383-394
4. Van Camp P.E., and Van Doren V.E. Ground-state properties and structural phase transformation of beryllium oxide. J. Phys.: Condens. Matter 8 (1996) 3385-3390
5. Park C.J., Lee S.G., and Chang K.J. Theoretical study of the structural phase transformation of BeO under pressure. Phys. Rev. B 59 (1999) 13501-13504
6. Cai Y., Wu S., Xu R., and Yu J. Pressure-induced phase transition and its atomistic mechanism in BeO: a theoretical calculation. Phys. Rev. B 73 (2006) 184104-184107
7. Xu Y., and Ching W.Y. Electronic, optical, and structural properties of some wurtzite crystals. Phys. Rev. B 48 (1993) 4335-4351
8. Jephcoat A.P., Hemley R.J., Mao H.K., Cohen R.E., and Mehl M.J. Raman spectroscopy and theoretical modeling of BeO at high pressure. Phys. Rev. B 37 (1998) 4727-4734
9. Nowkirk H.W., Smith D.K., and Kahn J.S. Am. Mineral. 51 (1966) 141
10. Loh E. Optical phonons in BeO crystals. Phys. Rev. 166 (1968) 673-678
11. Amrani B., Hassan F.E.H., and Akbrazadeh H. First-principles investigations of the ground-state and excited-state properties of BeO polymorphs. J. Phys.: Condens. Matter 19 (2007) 436216-436217
12. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2K-an augmented plane wave+local orbitals program for calculating crystal properties-improved and updated unix version of the original copyrighted wien-code, which was published by P. Blaha, K. Schwarz, P. Sorantin, S.B. Trickey, Full-potential, linearized augmented plane wave programs for crystalline systems, Comput. Phys. Commun. 59 (1990) 399-415.
13. Weber M.J. Handbook of Laser Science and Technology vol. III (1986), CRC Press, New York
14. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I.J. Bush, P. D'Arco, M. Llunell, CRYSTAL06 User's Manual, University of Torino, Torino, Italy, 2006.
15. Darrigan C., Rérat M., Mallia G., and Dovesi R. Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems. J. Comput. Chem. 24 (2003) 1305-1312
16. Ayma D., Campillo J.P., Rérat M., and Causà M. Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals. J. Comput. Chem. 18 (1997) 1253-1263
17. 3 in its monoclinic and hexagonal phases. Phys. Rev. B 74 (2006) 195123-195130
18. Rérat M., Ferrero M., Amzallag E., Baraille I., and Dovesi R. Comparison of the polarizability of periodic systems computed by using the length and velocity operators. J. Phys.: Conf. Ser. 177 (2008) 012023-012030
19. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38 (1988) 3098-3100
20. Lee C., Yang W., and Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37 (1998) 785-789
21. Muscat J., Wander A., and Harrison N.M. On the prediction of band gaps from hybrid functional theory. Chem. Phys. Lett. 342 (2001) 397-401
22. 2 in the cubic, orthorhombic, and hexagonal phases. J. Phys.: Condens. Matter 16 (2004) 3081-3088
23. 3. Phys. Status Solidi (b) 243 (2006) R10-R12
24. Resta R., and Kunc K. Self-consistent theory of electronic states and dielectric response in semiconductors. Phys. Rev. B 34 (1986) 7146-7157
25. M. Rérat, R. Dovesi, Elongation method at semi-empirical and ab initio levels for large systems, in: Proceedings of the International Conference of Computational Methods in Sciences and Engineering, vol. 1, 2004, pp. 771-774.
26. Gajdos M., Hummer K., Kresse G., Furthmüller J., and Bechstedt F. Linear optical properties in the projector-augmented wave methodology. Phys. Rev. B 73 (2006) 045112-045120
27. Hazen R.M., and Finger L.W. High-pressure and high-temperature crystal chemistry of beryllium oxide. J. Appl. Phys. 59 (1986) 3728-3733
28. Mo S.D., and Ching W.Y. Electronic and optical properties of three phases of titanium dioxide: rutile, anatase, and brookite. Phys. Rev. B 51 (1995) 13023-13032
29. Lide D.R. Handbook of Chemistry and Physics. 71st ed. (1991), CRC Press, New York
30. Tung-Sheng Y., et al. Phase equilibria in the systems rare-earth sesquioxide-beryllium oxide. J. Am. Ceram. Soc. 66 (1983) 860-862
31. Crystal Lattice Structures Web page, 〈http://cst-www.nrl.navy.mil/lattice/〉, provided by the Center for Computational Materials Science, United States Naval Research Laboratory.
32. Kootstra F., de Beoeij P.L., and Sniders J.G. Application of time-dependent density-functional theory to the dielectric function of various nonmetallic crystals. Phys. Rev. B 62 (2000) 7071-7083