Exploration of magnesium based MgX₂O₄ (X = Rh, Bi) spinels for thermoelectric applications using density functional theory (DFT)

Keyphrases

• Density Functional Theory 100%
• Spinel 100%
• Thermoelectric Applications 100%
• Magnesium-based Materials 100%
• Thermoelectric Behavior 40%
• Mechanical Properties 20%
• Room Temperature 20%
• Thermoelectric Properties 20%
• Mechanical Behavior 20%
• Ductile Behavior 20%
• Structural Optimization 20%
• Experimental Values 20%
• Thermoelectric 20%
• Lattice Constant 20%
• Generalized Gradient Approximation 20%
• Wien2k Code 20%
• Born Stability Criteria 20%
• Debye Temperature 20%
• Poisson's Ratio 20%
• Figure of Merit ZT 20%
• Electronic Behavior 20%
• State Lattice 20%
• Thermoelectric Device 20%
• Thermodynamic Behavior 20%
• PBEsol 20%
• Bruker 20%
• Cubic Phase 20%

Material Science

• Density 100%
• Thermoelectrics 100%
• Magnesium 100%
• Mechanical Property 16%
• Poisson Ratio 16%
• Lattice Constant 16%