Quantitative analysis of the first-principles effective Hamiltonian approach to ferroelectric perovskites

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 6, 2003, Pages

  Tinte, Silvia ^a   Íñiguez, Jorge ^a   Rabe, Karin M ^a   Vanderbilt, David ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PEROVSKITE;

ANALYTICAL ERROR; ARTICLE; CALCULATION; FINITE ELEMENT ANALYSIS; MOLECULAR MODEL; MONTE CARLO METHOD; PHASE TRANSITION; QUANTITATIVE ANALYSIS; TEMPERATURE; THERMODYNAMICS;

EID: 0037301782     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.064106     Document Type: Article

References (25)

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18. For convenience, we use the terms “phonons” or “normal modes” to refer to the eigenvectors of the force-constant matrix.
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20. When the simulations are performed decreasing the temperature, we find the same transition sequence with hysteresis in (formula presented)’s of less than 5 K.
21. This approximation is known to be inappropriate for some systems. For example, the authors of Ref. 9 found that nonlocal anharmonic couplings involving oxygen octahedron tilting variables are essential to reproduce the experimentally observed phase diagram of Zr-rich PZT.
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23. Leung et al. (Ref. 9) also considered an effective pressure varying linearly with temperature in order to incorporate thermal expansion in their effective-Hamiltonian study of Zr-rich PZT. Interestingly, the coefficient they used (formula presented) is very similar to the one that corresponds to the shell model of (formula presented) (formula presented)
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25. One could think of computing (formula presented) for each of the phases of the system, which should then be treated separately in the simulation.