Finite-temperature properties of ( BiFeO 3 ) x ( BaTiO 3 ) 1 − x solid solutions
作者： Sergei Prokhorenko , Yousra Nahas , Igor Kornev
DOI: 10.1103/PHYSREVB.90.140201
关键词:
摘要: We use a first-principles based approach to theoretically investigate the room-temperature phase diagram of (BiFeO3)x(BaTiO3)1−x solid solutions. Using modified effective Hamiltonian approach, we show that random fields originating from off-valent substitutions decrease ferroelectric transition temperature leading paraelectric ground-state in intermediate range concentrations x. Predicted critical at which lattice distortions inherited phases parent compounds vanish, fall within experimental values. Furthermore, obtained results give necessary microscopical insight into mechanism driving pseudocubic formation.
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sci-hub.se 参考文章(36)
Hongri Liu, Yuxia Sun, Substantially enhanced ferroelectricity in Ti doped BiFeO3 films Journal of Physics D. ,vol. 40, pp. 7530- 7533 ,(2007) , 10.1088/0022-3727/40/23/043
M. Mahesh Kumar, A. Srinivas, S. V. Suryanarayana, Structure property relations in BiFeO3/BaTiO3 solid solutions Journal of Applied Physics. ,vol. 87, pp. 855- 862 ,(2000) , 10.1063/1.371953
Anar Singh, Chikako Moriyoshi, Yoshihiro Kuroiwa, Dhananjai Pandey, None, Evidence for diffuse ferroelectric phase transition and cooperative tricritical freezing of random-site dipoles due to off-centered Bi 3+ ions in the average cubic lattice of (Ba 1-x Bi x )(Ti 1-x Fe x )O 3 Physical Review B. ,vol. 85, pp. 064116- ,(2012) , 10.1103/PHYSREVB.85.064116
Anar Singh, Chikako Moriyoshi, Yoshihiro Kuroiwa, Dhananjai Pandey, None, Evidence for local monoclinic structure, polarization rotation, and morphotropic phase transitions in ( 1 − x ) BiFeO 3 - x BaTiO 3 solid solutions: A high-energy synchrotron x-ray powder diffraction study Physical Review B. ,vol. 88, pp. 024113- ,(2013) , 10.1103/PHYSREVB.88.024113
M. G. HARWOOD, P. POPPER, D. F. RUSHMAN, Curie point of barium titanate. Nature. ,vol. 160, pp. 58- 59 ,(1947) , 10.1038/160058A0
RAM Gotardo, DSF Viana, M Olzon-Dionysio, SD Souza, D Garcia, JA Eiras, MFS Alves, LF Cotica, IA Santos, AA Coelho, Ferroic states and phase coexistence in BiFeO3-BaTiO3 solid solutions Journal of Applied Physics. ,vol. 112, pp. 104112- ,(2012) , 10.1063/1.4766450
L. Bellaiche, Alberto García, David Vanderbilt, The unusual conduction band minimum formation of Ga(As{sub 0.5{minus}y}P{sub 0.5{minus}y}N{sub 2y}) alloys Physical Review Letters. ,(2000) , 10.1103/PHYSREVLETT.84.5427
Laura Walizer, Sergey Lisenkov, L. Bellaiche, Finite-temperature properties of ( Ba , Sr ) Ti O 3 systems from atomistic simulations Physical Review B. ,vol. 73, pp. 144105- ,(2006) , 10.1103/PHYSREVB.73.144105
A. R. Akbarzadeh, S. Prosandeev, Eric J. Walter, A. Al-Barakaty, L. Bellaiche, Finite-Temperature Properties of Ba ( Zr , Ti ) O 3 Relaxors from First Principles Physical Review Letters. ,vol. 108, pp. 257601- ,(2012) , 10.1103/PHYSREVLETT.108.257601
K. M. Rabe, U. V. Waghmare, LOCALIZED BASIS FOR EFFECTIVE LATTICE HAMILTONIANS: LATTICE WANNIER FUNCTIONS Physical Review B. ,vol. 52, pp. 13236- 13246 ,(1995) , 10.1103/PHYSREVB.52.13236