Prediction study of structural, electronic and optical properties of 4C₁₆H₁₀Br₂O₂ Bis (m-bromobenzoyl) methane crystals

Keyphrases

• Optical Properties 100%
• Structural Properties 100%
• Electronic Properties 100%
• Methane 100%
• Prediction Studies 100%
• CRISTAL 100%
• Structural Electronics 100%
• Density Functional Theory 50%
• Experimental Values 50%
• Generalized Gradient Approximation 50%
• Bond Distance 50%
• Local Density Approximation 50%
• Configuration Space 50%
• Valence Band 50%
• Conduction Band 50%
• Direct Band Gap 50%
• First-principles Calculations 50%
• Lattice Constant 50%
• Equilibrium Parameters 50%
• MPW1PW91 50%
• Band Gap Nature 50%
• Ultra-soft Pseudo-potential 50%
• Pseudopotential Approach 50%

Chemistry

• Optical Property 100%
• Space Group 100%
• Electronic Property 100%
• Methane 100%
• P21 100%
• Local-Density Approximation 66%
• Pseudopotential 66%
• Generalized Gradient Approximation 33%
• Band Gap 33%
• Valence Band 33%
• Conduction Band 33%
• First Principle 33%
• Lattice Constant 33%
• Density Functional Theory 33%