Density functional theory study of the structural, electronic, mechanical, and thermal properties of Hf₆Ta₂O₁₇

Engineering & Materials Science

• Electronic properties 94%
• Density functional theory 91%
• Structural properties 66%
• Thermodynamic properties 56%
• Elastic moduli 51%
• Free energy 48%
• Debye temperature 39%
• Mechanical properties 39%
• Phonons 31%
• Band structure 28%
• Acoustic wave velocity 28%
• Elastic constants 27%
• Poisson ratio 23%
• Energy gap 23%
• Relaxation 18%

Chemical Compounds

• Helmholtz Free Energy 100%
• Electronic Property 50%
• Debye Temperature 45%
• Poisson Ratio 43%
• Elasticity Constant 41%
• Bulk Modulus 41%
• Shear Modulus 40%
• Velocity of Sound 38%
• Crystal System 34%
• Phonon 34%
• Electronic Band Structure 30%
• Shear 28%
• Band Gap 23%
• Density Functional Theory 19%