Systematic first-principles study of pressure-induced phase transitions and lattice properties in lanthanide monosulfides

Key Points

• The study aims to investigate the effects of pressure on the structural and vibrational properties of lanthanide monosulfides.
• Utilized ab-initio techniques based on density-functional theory
• Analyzed structural, elastic, and vibrational properties
• Focused on lanthanide monosulfides from La to Lu
• Applied pressure to observe phase transitions
• Identified distinct pressure-induced phase transitions in the lanthanide monosulfides
• Found variations in elastic and vibrational properties with increasing pressure
• Provided insights into how lattice structures evolve under external pressure