Pressure-Driven Responses in Cd2SiO4 and Hg2GeO4 Minerals: A Comparative Study

Author:

Singh Jaspreet1,Errandonea Daniel2ORCID,Kanchana Venkatakrishnan1,Vaitheeswaran Ganapathy3ORCID

Affiliation:

1. Department of Physics, Indian Institute of Technology Hyderabad, Kandi, Sangareddy 502285, Telangana, India

2. Departamento de Fisica Aplicada-ICMUV-MALTA Consolider Team, Universidad de Valencia, C/Dr. Moliner 50, 46100 Burjassot, Valencia, Spain

3. School of Physics, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500046, Telengana, India

Abstract

The structural, elastic, and electronic properties of orthorhombic Cd2SiO4 and Hg2GeO4 were examined under varying pressure conditions using first-principles calculations based on density functional theory employing the Projector Augmented Wave method. The obtained cell parameters at 0 GPa were found to align well with existing experimental data. We delved into the pressure dependence of normalized lattice parameters and elastic constants. In Cd2SiO4, all lattice constants decreased as pressure increased, whereas, in Hg2GeO4, parameters a and b decreased while parameter c increased under pressure. Employing the Hill average method, we calculated the elastic moduli and Poisson’s ratio up to 10 GPa, noting an increase with pressure. Evaluation of ductility/brittleness under pressure indicated both compounds remained ductile throughout. We also estimated elastic anisotropy and Debye temperature under varying pressures. Cd2SiO4 and Hg2GeO4 were identified as indirect band gap insulators, with estimated band gaps of 3.34 eV and 2.09 eV, respectively. Interestingly, Cd2SiO4 exhibited a significant increase in band gap with increasing pressure, whereas the band gap of Hg2GeO4 decreased under pressure, revealing distinct structural and electronic responses despite their similar structures.

Funder

Spanish Ministerio de Ciencia e Innovación

Generalitat Valenciana

European Union Next Generation EU

Institute of Eminence, University of Hyderabad

Publisher

MDPI AG

Reference51 articles.

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