First principles simulations of transition metals for diodes: challenges and approaches to overcome inaccuracies in calculations

Key Points

• This research aims to address inaccuracies in calculations of the properties of transition metals for diode applications.
• Utilized first principles simulations to investigate transition metals.
• Applied Density Functional Theory for analysis of electronic, optical, and mechanical properties.
• Focused on metals from groups 4B, 8B, and 9B.
• Identified inconsistencies in the electronic properties of transition metals.
• Revealed challenges in accurately simulating optical properties.
• Examined mechanical properties that affect diode performance.