First – principles calculations on stability and mechanical properties of various ABO3 and their alloys

Akgenc, Berna; Kınacı, Alper; Taşseven, Çetin; Çağın, Tahir

doi:10.1016/j.matchemphys.2017.11.026

Cited by 26 publications

(9 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…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%

Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal

Guo

Park

Jung

2021

Materials Chemistry and Physics

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 99%

Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal

Guo

Park

Jung

2021

Materials Chemistry and Physics

View full text Add to dashboard Cite

“…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%

The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects

Bafekry

Stampfl

Peeters

2020

Physica Status Solidi (b)

View full text Add to dashboard Cite

First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å−1) to 50 meV (1 V Å−1) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted.

show abstract

“…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%

Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems

2020

View full text Add to dashboard Cite

Current high-performing piezoelectric materials are dominated by perovskites that rely on soft optical phonon modes stabilized by disorder near a morphotropic phase boundary and a unique resilience of the polar response to that disorder. To identify structural families with similar resilience, we develop a firstprinciples sensitivity analysis approach to determine the effect of disorder on the piezoelectric response for structures in the Materials Project database. In well-known piezoelectric systems, the lattice dynamics, rather than internal strain or dielectric, control the polar response. Additionally, multiple stable optical phonon modes are found to contribute to the piezoelectric response, providing a fingerprint for disorder tolerance. A multiple-phonon mode criterion is used to evaluate candidate materials for disordertolerant piezoelectric prototype systems. Five promising structures are altered through chemical substitution, generating potential MPB end points with large piezoelectric responses beyond perovskites including Akermanite Sr 2x Ca 2 − 2x CoSi 2 O 7 , which exhibits a nearly 20% increase in response at the 50% composition.

show abstract

First – principles calculations on stability and mechanical properties of various ABO3 and their alloys

Cited by 26 publications

References 41 publications

Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal

Atomistic modeling of anisotropic mechanical properties of lanthanum zirconate nanocystal

The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects

Origin of Disorder Tolerance in Piezoelectric Materials and Design of Polar Systems

Contact Info

Product

Resources

About