First‐principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O3

Márton, Pavel; Elsässer, Christian

doi:10.1002/pssb.201046598

Cited by 13 publications

(8 citation statements)

References 40 publications

(77 reference statements)

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“…. The computed elastic constants satisfy the mechanical stability conditions, and which are in reasonable agreement with those obtained by Marton and Elsasser [31]. Moreover, the elastic modulus was calculated using the Voigt-Reuss-Hill approximation [32].…”

Section: Elastic Propertiessupporting

confidence: 85%

“…The calculated bulk, shear, and Young's modulus of PSTO at zero pressure are 144.12, 72.45, and 186.15 GPa, respectively, which are in better agreement with the corresponding theoretical data [31]. The obtained B, G, and E of PSTZO are 134.34, 65.311, and 168.60 GPa, respectively, which are comparable with the theoretical values [31]. From the results obtained, PSTO is stiffer than PSTZO.…”

Section: Elastic Propertiessupporting

confidence: 83%

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First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

Kuma¹,

Woldemariam²

2021

Condens. Matter Phys.

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The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT) using the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). We have calculated the ground state properties such as equlibrium lattice constants, volume, bulk modulus and its pressure derivative. From elastic constants, mechanical parameters such as anisotropy factor, elastic modulus and Poisson's ratio are obtained from the Voigt-Reuss-Hill average approximation. Rather than their averages, the directional dependence of elastic modulus, and Poisson's ratio are modelled and visualized in the light of the elastic properties of both systems. In addition, some novel results, such as Debye temperatures, and sound velocities are obtained. Moreover, we have presented the results of the electronic band structure, densities of states and charge densities. These results were in favourable agreement with the existing theoretical data. The optical dielectric function and energy loss spectrum of both systems are also computed. Born effective charge (BEC) of each atoms for both systems is computed from functional perturbation theory (DFPT). Finally, the spontaneous polarization is also determined from modern theory of polarization to be 0.8662 C/m2 (PSTO) and 1.0824 C/m2 (PSTZO).

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Section: Elastic Propertiessupporting

confidence: 85%

Section: Elastic Propertiessupporting

confidence: 83%

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

Kuma¹,

Woldemariam²

2021

Condens. Matter Phys.

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“…Such random alloys represent a major challenge for first-principles calculations due to the limited size of the computational supercells that can be simulated. Typically, the structure and properties of an alloy are studied using small supercells, approximating the alloy compositions with highly ordered structures [5][6][7]. For compounds with simple ratios, like KNN, a rocksalt structure (RSS) is often used [8].…”

Section: Introductionmentioning

confidence: 99%

Special quasirandom structures to study the(K0.5Na0.5)NbO3random alloy

et al. 2014

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The local structure of K0.5Na0.5NbO3 is investigated using first-principles methods with an optimized special quasirandom structure (SQS). Through a comparison of the computed pair distribution functions with those from neutron powder diffraction data, the SQS approach demonstrates its ability to accurately capture the local structure patterns derived from the random distribution of K and Na on the perovskite Asite. Using these structures, local variations in Na-O interactions are suggested to be the driving force behind the R3c to Pm phase transition. A comparison between the SQS and a rocksalt structure shows the inability of the latter to account for the local variability present in a random solid solution. As such, the predictive nature of the SQS demonstrated here suggests that this approach may provide insight in understanding the properties of a wide range of bulk oxide alloys or solid solutions. Disciplines Polymer and Organic Materials | Process Control and Systems | Structural Materials CommentsThis article is from Physical Review B 90 (2014) The local structure of K 0.5 Na 0.5 NbO 3 is investigated using first-principles methods with an optimized special quasirandom structure (SQS). Through a comparison of the computed pair distribution functions with those from neutron powder diffraction data, the SQS approach demonstrates its ability to accurately capture the local structure patterns derived from the random distribution of K and Na on the perovskite A-site. Using these structures, local variations in Na-O interactions are suggested to be the driving force behind the R3c to P m phase transition. A comparison between the SQS and a rocksalt structure shows the inability of the latter to account for the local variability present in a random solid solution. As such, the predictive nature of the SQS demonstrated here suggests that this approach may provide insight in understanding the properties of a wide range of bulk oxide alloys or solid solutions.

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“…However, the adaptive phase theory is premised on a pivotal assumption regardless of the domain wall energy, which merely establishes when the system is close to the phase boundary where the polarization anisotropy vanishes. Under this condition, the intrinsic monoclinic structure is feasible as well, if the elastic and electrostatic interactions are taken into account, as indicated by first‐principle calculations and the phase field modeling . Whether the monoclinic phase is adaptive or intrinsic is still a controversial and appealing topic for the researchers.…”

Section: Discussionmentioning

confidence: 99%

“…Under this condition, the intrinsic monoclinic structure is feasible as well, if the elastic and electrostatic interactions are taken into account, as indicated by first-principle calculations and the phase field modeling. [41][42][43] Whether the monoclinic phase is adaptive or intrinsic is still a controversial and appealing topic for the researchers. Both interpretations seem acceptable judging from the existing evidences.…”

Section: Discussionmentioning

confidence: 99%

M_C Type Phase Structure and Temperature‐Induced M_C‐C Transition in the As‐Grown PMN‐0.36PT Single Crystal

Yan

et al. 2016

J. Am. Ceram. Soc.

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The phase structure in the as‐grown PMN‐0.36PT single crystal was studied and the temperature‐induced domain evolution was investigated using a polarized light microscope (PLM). The crystal is identified to be MC type monoclinic based on the PLM results and tends to transform to cubic (C) phase directly through polarization rotation. The MC phase is metastable below Curie temperature (TC), but prone to tetragonal phase upon electric field poling or high‐temperature annealing. We suppose that the formation of the MC phase structure is associated with the strain gradient originated from Ti4+ segregation and the special MC‐C phase transformation style is mediated by the corresponding residual ferroelastic strain stored within the as‐formed domain structure.

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First‐principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr_0.50Ti_0.50)O₃

Cited by 13 publications

References 40 publications

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

Special quasirandom structures to study the(K0.5Na0.5)NbO3random alloy

M_C Type Phase Structure and Temperature‐Induced M_C‐C Transition in the As‐Grown PMN‐0.36PT Single Crystal

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First‐principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr0.50Ti0.50)O3

Cited by 13 publications

References 40 publications

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

First principle study of structural, elastic, electronic and optical properties of Pb0.5Sn0.5TiO3 and Pb0.5Sn0.5Ti0.5(Zr0.5)O3

Special quasirandom structures to study the(K0.5Na0.5)NbO3random alloy

MC Type Phase Structure and Temperature‐Induced MC‐C Transition in the As‐Grown PMN‐0.36PT Single Crystal

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First‐principles study of structural and elastic properties of the tetragonal ferroelectric perovskite Pb(Zr_0.50Ti_0.50)O₃

M_C Type Phase Structure and Temperature‐Induced M_C‐C Transition in the As‐Grown PMN‐0.36PT Single Crystal