The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS<sub>3</sub> for Optoelectronic Application

<table class="table-group" id="tab5"><tr><td><table class="table"><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr class="thead"><td class="align_left">Source</td><td class="align_center">GGA-PBE</td><td class="align_center">HSE06</td><td class="align_center">GGA + U</td></tr><tr><td class="thead-hr" colspan="4"><hr/></td></tr><tr><td class="align_left">The calculated value</td><td class="align_center">1.526</td><td class="align_center">—</td><td class="align_center">1.86</td></tr><tr><td class="align_left">Others</td><td class="align_center"> </td><td class="align_center"> </td><td class="align_center"> </td></tr><tr><td class="align_left"> [<a href="/journals/acmp/2023/9332399/#B29" target="_blank">29</a>]</td><td class="align_center">1.51</td><td class="align_center">—</td><td class="align_center">—</td></tr><tr><td class="align_left"> [<a href="/journals/acmp/2023/9332399/#B28" target="_blank">28</a>]</td><td class="align_center">—</td><td class="align_center">2.5</td><td class="align_center">—</td></tr><tr><td class="align_left">Expt.</td><td class="align_center">NA</td><td class="align_center"> </td><td class="align_center"> </td></tr><tr class="table-tr"><td colspan="4"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Calculated band gap value (eV) of CaHfS<sub>3</sub> in comparison to the existing works.</div>

Advances in Condensed Matter Physics

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Table 5

Table 5: The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS<sub>3</sub> for Optoelectronic Application 

Table 5 | The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application 