Structural, electronic, elastic, phonon and thermoelectric properties of Heusler-structured intermetallic HfCu2In: Using density functional theory

Jain, Anurekha; Shrivastava, Deepika; Kurchania, Rajnish

doi:10.1016/j.physb.2021.413633

Cited by 8 publications

(1 citation statement)

References 32 publications

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“…The B/G ratio was proposed by Pugh to indicate the brittle and ductile characteristics of compounds. Materials have B/G less than 1.75 are brittle and exhibit covalent bonding while materials with B/G ratio higher than 1.75 are ductile and have ionic bonding, because crucial value of B/G ratio is 1.75 [58]. In current investigations, B/G values were determined as 2.00 and 4.62 for Na 2 YCuCl 6 and Na 2 YCuBr 6 , respectively which are greater than the critical B/G ratio confirming ductile and ionic bound exist in the compounds.…”

Section: Elastic Featuresmentioning

confidence: 99%

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Nasarullah¹,

Choudary²,

Aldaghfag³

et al. 2022

Phys. Scr.

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The structural, electronic, optical, elastic, and thermoelectric (TE) characteristics of Na2YCuX6 (X=Br, Cl) halide double-perovskites were investigated by using first principle approach within WIEN2K code. Perdew, Burke and Ernzerhof generalized-gradient approximation (PBEsol-GGA) with modified Becke-Johnson (mBJ) potential were used in the investigations. Enthalpy of formation energies determined for Na2YCuBr6 and Na2YCuCl6 were -2.29 eV and -1.955 eV, correspondingly which verify the stability of both compounds. It is found that Na2YCuCl6 has a semiconducting nature with direct bandgap (Eg) of 2.571 eV and Na2YCuBr6 has for indirect Eg of 2.492 eV. Absorption coefficient shows largest values at 5.74 and 6.92 eV for Na2YCuBr6 and Na2YCuCl6 , correspondingly, which lie in UV range. Pugh’s ratio (B/G) values were calculated as 2.00 and 4.62 for Na2YCuCl6 and Na2YCuBr6 , respectively which confirm the ductile nature and ionic bond in the compounds. From the thermoelectric calculations, ZT shows maximum values of 0.74 and 0.73 for Na2YCuBr6and Na2YCuCl6, respectively. Results showed that investigated compounds are efficient candidates for optical and TE applications.

show abstract

Section: Elastic Featuresmentioning

confidence: 99%

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Nasarullah¹,

Choudary²,

Aldaghfag³

et al. 2022

Phys. Scr.

View full text Add to dashboard Cite

show abstract

Analysing the structural, mechanical and thermal stability in lithium-based half-Heusler compounds LiAlSi and LiAlGe: a first-principles study

Kurchania,

Namdeo,

Jain

et al. 2023

Bull Mater Sci

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Insight view of thermal, mechanical and structural behavior of novel double perovskites Ba2XSbO6 (X = Sc, Y): A DFT based study

Muneersab,

Jain,

Shrivastava

et al. 2024

Computational Condensed Matter

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Structural, electronic, elastic, phonon and thermoelectric properties of Heusler-structured intermetallic HfCu2In: Using density functional theory

Cited by 8 publications

References 32 publications

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Analysing the structural, mechanical and thermal stability in lithium-based half-Heusler compounds LiAlSi and LiAlGe: a first-principles study

Insight view of thermal, mechanical and structural behavior of novel double perovskites Ba2XSbO6 (X = Sc, Y): A DFT based study

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Structural, electronic, elastic, phonon and thermoelectric properties of Heusler-structured intermetallic HfCu2In: Using density functional theory

Cited by 8 publications

References 32 publications

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na2YCuX6(X = Br, Cl) halide double perovskites

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na2YCuX6(X = Br, Cl) halide double perovskites

Analysing the structural, mechanical and thermal stability in lithium-based half-Heusler compounds LiAlSi and LiAlGe: a first-principles study

Insight view of thermal, mechanical and structural behavior of novel double perovskites Ba2XSbO6 (X = Sc, Y): A DFT based study

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Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites