2018
DOI: 10.1016/j.matchemphys.2017.11.026
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First – principles calculations on stability and mechanical properties of various ABO3 and their alloys

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Cited by 26 publications
(9 citation statements)
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“…These methods derive Young's modulus from the elastic constants, which can be computed by the first principles calculations based on the density functional theory (DFT) [10,11]. Akgenc et al studied the structure and mechanical properties of various ABO3 (A=Ba, Sr, Pb; B=Ti, Zr ) perovskites and 6-15% YSZ using first principles calculations [12,13]. Liu et al showed that Young's modulus of LZ crystal was anisotropic, using Ingel's anisotropic equation [7,14].…”
Section: Introductionmentioning
confidence: 99%
“…These methods derive Young's modulus from the elastic constants, which can be computed by the first principles calculations based on the density functional theory (DFT) [10,11]. Akgenc et al studied the structure and mechanical properties of various ABO3 (A=Ba, Sr, Pb; B=Ti, Zr ) perovskites and 6-15% YSZ using first principles calculations [12,13]. Liu et al showed that Young's modulus of LZ crystal was anisotropic, using Ingel's anisotropic equation [7,14].…”
Section: Introductionmentioning
confidence: 99%
“…Such understanding would also help in creating ideas to control defects and in this way to prepare 2DMs with novel properties. Point defects, including vacancy, impurity, adsorption, and substitution of atoms and different methods such as strain engineering and applying an electric field can tailor the electronic properties of 2DMs, can be used for a wide range of applications.…”
Section: Introductionmentioning
confidence: 99%
“…Indeed, a large number of promising predicted piezoelectric materials currently in the Materials Project are found to be specific orderings of materials naturally found with partially occupied cation or anion decorations as shown in Table 1. 1 It is unknown whether the ordered versions of these experimentally observed disordered materials can be synthesized, and if so, whether disorder (which generally includes defective, alloyed, and doped materials) significantly affects the predicted piezoelectric response. In order to guide a broader structure and chemistry search for novel polar systems through computation, it is necessary to understand how disorder alters the piezoelectric response and how to identify systems in which the piezoelectric response is tolerant to disorder.…”
Section: ■ Introductionmentioning
confidence: 99%