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Volumn 80, Issue 14, 2009, Pages

Intrinsic electrocaloric effect in ferroelectric alloys from atomistic simulations

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EID: 71249136400     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.140102     Document Type: Article
Times cited : (62)

References (20)
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    • Our convergence tests with respect to the simulation cell size show that 12×12×12 cell already provides convergent results for disordered system. However, since the largest period along the z direction for the structures studied is 21 we use 12×12×21 supercell for all structures.
    • Our convergence tests with respect to the simulation cell size show that 12×12×12 cell already provides convergent results for disordered system. However, since the largest period along the z direction for the structures studied is 21 we use 12×12×21 supercell for all structures.
  • 12
    • 71249128148 scopus 로고    scopus 로고
    • In case of (Ba0.5 Sr0.5) TiO3 solid solution the effective Hamiltonian predicts transition from cubic paraelectric phase to tetragonal ferroelectric phase at 235 K±5 K (220-250 K), from tetragonal to orthorhombic phase at 180 K±5 K (180 K), and from orthorhombic to rhombohedral phase at 155 K±5 K (140 K). The data in brackets indicate the experimental value for the same transition.
    • In case of (Ba0.5 Sr0.5) TiO3 solid solution the effective Hamiltonian predicts transition from cubic paraelectric phase to tetragonal ferroelectric phase at 235 K±5 K (220-250 K), from tetragonal to orthorhombic phase at 180 K±5 K (180 K), and from orthorhombic to rhombohedral phase at 155 K±5 K (140 K). The data in brackets indicate the experimental value for the same transition.
  • 13
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    • 10.1103/PhysRevB.76.020102
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    • Such features appear to be general for a wide range of Ba concentrations as obtained from additional computations for BST alloys with Ba concentration of 60% and 40%. The magnitude of electrocaloric response, however, may depend on Ba concentration. For example, increasing Ba concentration from 50% to 60% resulted in ≈ 10% increase in ΔT at TC under applied electric field of 500 kV/cm, while decreasing Ba concentration from 50% to 40% resulted in ≈ 5% decrease in ΔT at TC under same applied field.
    • Such features appear to be general for a wide range of Ba concentrations as obtained from additional computations for BST alloys with Ba concentration of 60% and 40%. The magnitude of electrocaloric response, however, may depend on Ba concentration. For example, increasing Ba concentration from 50% to 60% resulted in ≈ 10% increase in ΔT at TC under applied electric field of 500 kV/cm, while decreasing Ba concentration from 50% to 40% resulted in ≈ 5% decrease in ΔT at TC under same applied field.


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