Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe

Kumar, Jitendra; Tanwar, Pradeep; Paliwal, Uttam; Joshi, K. B.

doi:10.1007/s00894-023-05742-x

J Mol Model

2023

DOI: 10.1007/s00894-023-05742-x

|View full text |Cite

Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe

Jitendra Kumar,

Pradeep Tanwar,

Uttam Paliwal

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article2

Relationship

Self Cite0

Independent2

Authors

Journals

Cited by 2 publications

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se3

Paliwal,

Kumar,

Tanwar

et al. 2024

Computational Materials Science

View full text Add to dashboard Cite

Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se3

Paliwal,

Kumar,

Tanwar

et al. 2024

Computational Materials Science

View full text Add to dashboard Cite

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe₂(M = Ga, In) chalcopyrite compounds

Boucerredj,

Semari,

Ghemid

et al. 2024

Acta Crystallogr B Struct Sci Cryst Eng Mater

View full text Add to dashboard Cite

We explored the pressure-induced structural phase transitions and elastic properties of AuMTe2 (M = Ga, In) using the full-potential linearized augmented plane wave method within the framework of density functional theory, applying both generalized gradient and local density approximations. Thermodynamic properties were further assessed through the quasi-harmonic model. We determined the transition pressures for the phase shift from the chalcopyrite structure to the NaCl rock-salt phase in both AuGaTe2 and AuInTe2. Additionally, we calculated and analyzed mechanical properties, such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, ductility versus brittleness, and hardness for the polycrystalline forms of AuMTe2 (M = Ga, In). The study also examined how temperature and pressure affect the Debye temperature, heat capacities, thermal expansion, entropy, bulk modulus, Grüneisen parameter, and hardness, utilizing the quasi-harmonic Debye model.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe

Cited by 2 publications

References 59 publications

Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se3

Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se3

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe₂(M = Ga, In) chalcopyrite compounds

Contact Info

Product

Resources

About

Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe

Cited by 2 publications

References 59 publications

Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se3

Dispersion corrected elastic, electronic and thermoelectric properties of Bi2Se3

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds

Contact Info

Product

Resources

About

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe₂(M = Ga, In) chalcopyrite compounds