First-principles calculations of electronic structure and optical and elastic properties of the novel ABX<sub>3</sub>-type LaWN<sub>3</sub>perovskite structure

Liu, Xing; Fu, Jia; Chen, Guangming

doi:10.1039/c9ra10735e

Cited by 41 publications

(10 citation statements)

References 70 publications

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“…At both cubic and tetragonal phases, a negative frequency exists, indicating that these structures are unstable. For the rhombohedral phase, the negative frequency region completely disappears, which is in good agreement with previous calculations [13,31]. Although the ferroelectric distortions could induce the structural instability.…”

Section: Effects Of Epitaxial Strain On the Fe-afd Couplingsupporting

confidence: 92%

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN₃ under epitaxial strain using first-principles calculations

Wang

Zhu²,

Geng³

et al. 2022

EPL

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LaWN3, a novel nitride perovskite, has been synthesized and its piezoelectric properties has been investigated (Talley, et al, Science,374,1488-1491(2021)). However, the understanding of its ferroelectric properties under the external strain is still lacking. Here, the misfit-strain-dependent coupling between antiferrodistorions (AFD) and ferroelectric (FE) distortions has been studied by using the first-principle approaches. It can be observed that AFD and FE can work cooperatively with each other as the compressive strain increases, and the coupling energy between them is found to work on different ways under various strains. Our results show that the coupling tends to stabilize the ground structure when the compressive strain is smaller than -1.9%, it works oppositely when the compressive strain becomes larger than 1.9%. Our results can provide us more hints about the influence of the epitaxial strains on the intrinsic coupling behavior in the perovskite ferroelectric compounds, which is very important for us to design and fabricate new kinds of functional materials.

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Section: Effects Of Epitaxial Strain On the Fe-afd Couplingsupporting

confidence: 92%

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN₃ under epitaxial strain using first-principles calculations

Wang

Zhu²,

Geng³

et al. 2022

EPL

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“…The obtained value of A , shown in Table 3, for RbSnX 3 (X = F, Cl, and Br) is less than unity and thus anisotropic.

A = \frac{2 C_{44}}{C_{11} - C_{12}} .

The thermal behavior of the compound can also be understood by considering elastic parameters. Liu et al 85 have proposed that Debye temperature can be computed using elastic constants. It reflects the thermodynamic properties and its association with parameters like specific heat, longitudinal velocity, transverse velocity, and the thermal expansion coefficient of the solids.

Θ = \frac{h}{K_{B}} {([], \frac{3 q}{4 π V_{a}})}^{\frac{1}{3}} v_{m},

v_{m} = {([], \frac{1}{3} ((), \frac{2}{{v_{t}}^{3}} goodbreak+ \frac{1}{{v_{l}}^{3}}))}^{- \frac{1}{3}},

v_{t} = {((), \frac{G}{ρ})}^{\frac{1}{2}},

v_{l} = {((), \frac{3 B + 4 G}{3 ρ})}^{\frac{1}{2}} .

Equations () represent the formula for Debye temperature (θ), which includes Planck's constant ( h ), number of elements in the compound ( q ), Boltzmann's constant ( K B ), density ( 𝜌 ), the atomic volume of a unit cell ( V a ), transverse (

v_{t}

), average (

v_{m}

), and longitudinal (

v_{l}

) sound velocity.…”

Section: Resultsmentioning

confidence: 99%

“…The thermal behavior of the compound can also be understood by considering elastic parameters. Liu et al 85 have proposed that Debye temperature can be computed using elastic constants. It reflects the thermodynamic properties and its association with parameters like specific heat, longitudinal velocity, transverse velocity, and the thermal expansion coefficient of the solids.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Kumari

Sharma

Lilhore

et al. 2022

Intl J of Energy Research

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We have performed a first-principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric (TE) properties of RbSnX 3 (X = F, Cl, and Br) perovskites. The study is performed using the full potential linearized augmented plane wave method via Wien2k code under different exchange-correlation potentials. The considered materials exhibit structural stability in the cubic phase (Pm-3m symmetry) with semiconducting nature in all exchange potentials. Further, analysis of elastic constants in this cubic phase reveals mechanical stability. RbSnF 3 is found to be stiffer than the other considered perovskites. In their thermodynamic picture, perovskites display sound thermodynamic nature for heat capacity, Debye temperature, Grüneisen constant, entropy, and thermal expansion coefficient under the temperature of 0 to 1200 K and pressure of 0 to 50 GPa. Furthermore, TE performance has been analyzed by estimating the thermopower and figure of merit (temperature range 50-1200 K). The predicted values of the figure of merit for RbSnCl 3 and RbSnBr 3 are 0.62 and 0.60 at 1200 K, respectively, suggesting materials' application in TE and mechanical devices.

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“…[14] According to ref. [21], LaWN 3 has optical constants that are higher than those of other ABX 3 -type materials currently in use, indicating a very encouraging potential for use as a functional perovskite in the future. On the other hand, the ab-initio method has been performed to study and discuss.…”

Section: Introductionmentioning

confidence: 99%

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

Benyoussef,

Jabar,

Bahmad

2023

Cryst. Res. Technol.

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Using first‐principles density‐functional theory (DFT), this study thoroughly investigates the effects of biaxial and uniaxial tensile strains on the electronic, optical, and thermoelectric properties of the perovskite ScBiTe3. This latter compound is a semiconductor material, according to its electronic band structures, with an indirect bandgap value of 0.891 eV. Additionally, the bandgap of each structure exhibits a decreasing tendency under compressive strain and an increasing trend under tensile strain, and the bandgap changes from indirect to direct bandgap when the tensile strain is applied along the a and b directions. Due to their band properties, these materials have excellent absorption ability in the visible region, as evidenced by optical properties like dielectric functions, absorption coefficients, and electron loss functions. It is found that the highest value of the power factor (PF) is 4.1 × 1011 W−1K−2s−1 and the highest value of the figure of merit (ZT) is 0.84. Such values are obtained for the specific strain value of 10% strain along the “a” and “b” directions. This confirms that this material can be a potential candidate for thermoelectric device applications.

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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX₃-type LaWN₃perovskite structure

Abstract: Using first-principles calculation, the stable R3c LaWN3 as a new ABX3-type advanced perovskite structure is designed in the plan of the material genome initiative (MGI), which helps to widen the nowadays nitride perovskite material's application.

Cited by 41 publications

References 70 publications

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN₃ under epitaxial strain using first-principles calculations

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN₃ under epitaxial strain using first-principles calculations

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound

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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX3-type LaWN3perovskite structure

Abstract: Using first-principles calculation, the stable R3c LaWN3 as a new ABX3-type advanced perovskite structure is designed in the plan of the material genome initiative (MGI), which helps to widen the nowadays nitride perovskite material's application.

Cited by 41 publications

References 70 publications

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN3 under epitaxial strain using first-principles calculations

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN3 under epitaxial strain using first-principles calculations

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX 3 (X = F, Cl, and Br) perovskites

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe3 Compound

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First-principles calculations of electronic structure and optical and elastic properties of the novel ABX₃-type LaWN₃perovskite structure

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN₃ under epitaxial strain using first-principles calculations

Ferroelectric and antiferroelectric distortions coupling of nitride perovskite LaWN₃ under epitaxial strain using first-principles calculations

First‐principles study on structural, electronic, elastic, mechanical, thermodynamic, and thermoelectric properties of RbSnX ₃ (X = F, Cl, and Br) perovskites

Biaxial and Uniaxial Tensile Strains Effects on Electronic, Optical, and Thermoelectric Properties of ScBiTe₃ Compound