Phonons

A collection of structures, force constants, and other phonon data obtained from first-principles calculations.

• 2016_234-Kappa: mass-conserving cation mutations from ZnS to CuGaS₂ to Cu₂ZnSnS₄

• 2016_MAPbX3-CompleteAssignment: More careful analysis and derived factors, from the data below

• 2015_MAPbI3: the three phases of the hybrid perovskite CH₃NH₃PbI₃

• 2015_CoAdipate: the Co-adipate metal-organic framework (MOF)

• 2015_QHA-ExC: PbS, PbTe, ZnS and ZnTe

• 2015_CZTS-Se: Cu₂ZnSnS₄ and Cu₂ZnSnSe₄

• 2014_PbX-QHA: PbS, PbSe and PbTe

Publications

• Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors APL Materials (2016)

• Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites Physical Chemistry Chemical Physics (2016)

• Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal and cubic phases of methylammonium lead iodide Physical Review B (2015)

• Magnetoelastic coupling in the cobalt adipate metal-organic framework from quasi-harmonic lattice dynamics Journal of Materials Chemistry C (2015)

• Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors The Journal of Chemical Physics (2015)

• Phase stability and transformations in the halide perovskite CsSnI₃ Physical Review B (2015)

• Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu₂ZnSnS₄ and Cu₂ZnSnSe₄ APL Materials (2015)

• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Physical Review B (2014)

Codes

• Phonopy

• VASP

• ascii-phonons - Phonopy .ascii displacements -> Blender movies

• Julia-Phonons - Phonon analysis, energy-resolved modes + .XYZ phonon movies

Group Guides

• 2015 Phonons & Phonopy: Pro Tips

• 2014 Phonons & Phonopy: Pro Tips