Structural, electronic, phonon and thermodynamic properties of hypothetical type-VIII clathrates Ba₈Si₄₆ and Ba₈Al ₁₆Si₃₀ investigated by first principles

Chemistry

• Phonon 71%
• Clathrate 71%
• Electronic Band Structure 64%
• Thermodynamic Property 56%
• Electronic Property 52%
• Helmholtz Free Energy 52%
• Debye Temperature 47%
• Elasticity Constant 43%
• Aluminium Atom 41%
• Velocity of Sound 39%
• Silicon Atom 37%
• Lattice Constant 35%
• Density of State 34%
• Entropy 26%
• Band Gap 23%
• Heat 23%
• Density Functional Theory 19%
• Energy 15%
• Reduction 14%

Engineering & Materials Science

• Phonons 100%
• Electronic properties 98%
• Structural properties 68%
• Atoms 65%
• Thermodynamic properties 59%
• Band structure 44%
• Silicon 25%
• Density functional theory 23%
• Lattice constants 23%
• Acoustic wave velocity 22%
• Elastic constants 21%
• Free energy 19%
• Energy gap 18%
• Specific heat 16%
• Entropy 13%
• Acoustics 13%
• Aluminum 12%
• Bandwidth 9%
• Temperature 6%