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)