Phonons, instabilities and origin of polarization in KDP crystals

Ferroelectrics

Volumn 401, Issue 1, 2010, Pages 200-206

  Colizzi, G ^a   Kohanoff, J ^a   Lasave, J ^b   Migoni, R L ^b  

^a QUEEN'S UNIVERSITY BELFAST   (United Kingdom)

^b INSTITUTO DE FÍSICA ROSARIO   (Argentina)

Author keywords

Ferroelectricity; KDP; Phonons

Indexed keywords

CALCULATIONS; FERROELECTRIC MATERIALS; PHONONS; POLARIZATION;

ATOMS DISPLACEMENT; BORN EFFECTIVE CHARGE; ELECTRONIC NATURES; FERROELECTRIC PHASE; FERROELECTRIC TRANSITION; OFF-DIAGONAL COMPONENTS; PARAELECTRIC PHASE; SPONTANEOUS POLARIZATIONS;

FERROELECTRICITY;

EID: 79955696767     PISSN: 00150193     EISSN: 15635112     Source Type: Journal    
DOI: 10.1080/00150191003676918     Document Type: Conference Paper

References (18)

1. 4-type ferroelectric crystals. J. Phys. Soc. Jpn. 24, 497 (1968).
2. E. A. Popova and D. S. Bystrov, The vibrational spectra and the nature of the KDP paraelectric phase. Ferroelectrics 72, 45 (1987).
3. S. Koval, J. Kohanoff, J. Lasave, G. Colizzi, and R. L. Migoni, First-principles study of ferro-electricity and isotope effects in H-bonded crystals. Phys. Rev. B 71, 184102 (2005).
4. S. Baroni, A. C. Dalorso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, and A. Kokalj, www.pwscf.org
5. R. J. Nelmes, Z. Tun, and W. F. Kuhs, A compilation of accurate structural parameters for KDP and DKDP, and user's guide to their crystal structures. Ferroelectrics 71, 125 (1987).
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).
7. N. Troullier and J. L. Martins, Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43, 1993 (1991).
8. D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892 (1990).
9. 4 structure above their Curie points. Soviet Phys. Crystallography 11, 394 (1966).
10. W. Cochran, Crystal stability and the theory of ferroelectricity. Adv. Phys. 9, 387 (1960).
11. T. Fujiwara, Notice on the lattice dynamical aspect of the ferroelectric modes of KDP. J. Phys. Soc. Jpn. 29, 1282 (1970).
12. 4. Phys. Rev. B 6, 1847 (1972).
13. F. Brehat and B. Wyncke, Temperature dependence of the optical phonon spectra of deuterated dihydrogen phosphate between 7 and 300 K studied by infrared reflectivity spectroscopy. J. Phys. C 21, 4853 (1988).
14. 4 studied by infrared reflectivity. Phys. Rev. B 37, 1969 (1988).
15. 4. J. Chem. Phys. 9, 16 (1941).
16. J. Lasave, S. Koval, N. S. Dalal, and R. L. Migoni, Slater and Takagi defects in KDP from first principles. Phys. Rev. B 72, 104104 (2005).
17. Y. Takagi, On the phase transition of KDP crystals: comments on the interpretations of Raman spectra. J. Phys. Soc. Jpn. 3, 271 (1948).
18. S. Baroni, S. de Gironcoli, A. dal Corso, and P. Gianozzi, Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515 (2001).