PhononBands

This page gives hints on how to compute phonon bands, density of states, interatomic force constants, sound velocity … with the ABINIT package.

Introduction¶

The Fourier transformation of the phonon dynamical matrices generates interatomic force constants in real space, as explained in [Gonze1997a]. Backtransforming to reciprocal space gives the Fourier interpolation of the initial phonon band structure. After such Fourier interpolation, the DOS can be produced (see [Lee1995]), the phonon eigenenergies plotted along lines, the slope of the energy versus cristalline momentum evaluated (to give sound velocity).

The two-phonon sum and difference spectra can also be obtained, see dossum.

For the related computation of temperature-dependent properties, see topic_Temperature.

compulsory:

• ifcflag Interatomic Force Constants FLAG

basic:

• asr Acoustic Sum Rule
• atifc AToms for IFC analysis
• dipdip DIPole-DIPole interaction
• dossum DOS SUM
• ndivsm Number of DIVisions for the SMallest segment
• ngqpt Number of Grids points for Q PoinTs
• nph1l Number of PHonons in List 1
• nph2l Number of PHonons in List 2
• nqpath Number of Q wavevectors defining a PATH
• prtdos PRinT the phonon Density Of States
• qpath Q wavevectors defining a PATH
• qph1l Q for PHonon List 1
• qph2l PHonon List 2

useful:

• brav BRAVais
• dosdeltae DOS DELTA in Energy
• dossmear DOS SMEARing value
• dostol DOS TOLerance
• eivec EIgenVECtors
• enunit ENergy UNITs
• iatprj_bs Indices of the AToms for the PRoJection of the phonon Band Structure
• ifcana IFC ANAlysis
• ifcout IFC OUTput
• natifc Number of AToms for IFC analysis
• natprj_bs Number of AToms for PRoJection of the Band Structure
• ng2qpt Number of Grids points for Q PoinTs (grid 2)
• nqshft Number of Q SHiFTs
• nsphere Number of atoms in SPHERe
• nwchan Number of Widths of CHANnels
• prt_ifc PRinT the Interatomic Force Constants
• prtddb PRinT the Derivative DataBase files
• prtphbands PRinT PHonon BANDS
• prtsrlr PRinT the Short-Range/Long-Range decomposition of phonon FREQuencies
• prtvol PRinT VOLume
• q1shft Q shifts for the grid number 1
• q2shft Q points SHiFTs for the grids 2
• rifcsph Radius of the Interatomic Force Constant SPHere
• symdynmat SYMmetrize the DYNamical MATrix
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