<p>This study presents a thorough analysis of the structural and elastic properties of SnTe employing the local density approximation (LDA), generalized gradient approximation (GGA) and PBEsol-GGA exchange-correlation potentials in light of density functional theory (DFT) with WIEN2k code. The optimized structural lattice parameters of SnTe correlate well with the previously calculated theoretical and experimental results. From the computed elastic constants using IRelast package, the material’s mechanical stability is verified. Based on the elastic constants, we acquire several elastic properties of the material. Elastic anisotropy is also evident in SnTe as shown by significant deviations in shear anisotropy factors (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="40042_2025_1310_Article_IEq1.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="73" /> </InlineMediaObject> <EquationSource Format="TEX">$A_1, A_2, A_3$</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>A</mi> <mn>1</mn> </msub> <mo>,</mo> <msub> <mi>A</mi> <mn>2</mn> </msub> <mo>,</mo> <msub> <mi>A</mi> <mn>3</mn> </msub> </mrow> </math></EquationSource> </InlineEquation>) and universal anisotropy factor (<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="40042_2025_1310_Article_IEq2.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="24" /> </InlineMediaObject> <EquationSource Format="TEX">$A^U$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mi>A</mi> <mi>U</mi> </msup> </math></EquationSource> </InlineEquation>) revealing the directional dependencies within the crystal bonding structure. The machinability index and Vickers hardness measurements show that SnTe has favorable machinability and moderate hardness making it well-suited for various industrial applications. Additionally, key thermodynamic parameters including Debye temperature, average wave velocity, transverse and longitudinal elastic wave velocities, melting temperature, etc. are calculated.</p>

Comprehensive analysis of structural and elastic properties of SnTe: insights from LDA, GGA and PBEsol calculations with density functional theory

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发表日期：

2025年2月21日

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Seram Rebika Devi,
B. Indrajit Sharma

摘要

This study presents a thorough analysis of the structural and elastic properties of SnTe employing the local density approximation (LDA), generalized gradient approximation (GGA) and PBEsol-GGA exchange-correlation potentials in light of density functional theory (DFT) with WIEN2k code. The optimized structural lattice parameters of SnTe correlate well with the previously calculated theoretical and experimental results. From the computed elastic constants using IRelast package, the material’s mechanical stability is verified. Based on the elastic constants, we acquire several elastic properties of the material. Elastic anisotropy is also evident in SnTe as shown by significant deviations in shear anisotropy factors ( $A_1, A_2, A_3$ $A_{1}, A_{2}, A_{3}$ ) and universal anisotropy factor ( $A^U$ $A^{U}$ ) revealing the directional dependencies within the crystal bonding structure. The machinability index and Vickers hardness measurements show that SnTe has favorable machinability and moderate hardness making it well-suited for various industrial applications. Additionally, key thermodynamic parameters including Debye temperature, average wave velocity, transverse and longitudinal elastic wave velocities, melting temperature, etc. are calculated.