MedeA-Phonon

Method and Scope

MedeA-Phonon allows for quantitative prediction of thermodynamic functions and spectroscopic data for a wide range of materials including solids, surfaces and molecules.

Application examples are heat capacity, enthalpy, entropy and the free energy, the interpretation of IR/Raman spectra and the prediction of phase instabilities and phase transitions.

MedeA-Phonon computes vibrational properties for materials containing any species of atoms including heavy metals or rare earth elements.

MedeA-Phonon offers a fully automated computational procedure to calculate lattice vibrational spectra and derived properties. The technology is based on the so-called direct approach [1], effectively using VASP to compute  force constants  needed to determine the PHONON spectrum.

Features

 The main features of MedeA-Phonon are:

	Direct approach to calculate the lattice vibration spectrum via force constant matrix
	Automated setup of displacement calculations
	Full integration with MedeA Jobserver/Taskserver/VASP to optimize computational throughput and speed
	Symmetry analysis of gamma point PHONON frequencies;
	Predicts Raman and Infrared active modes
	Full PHONON spectrum and partial PHONON density of states
	Thermodynamic data: Specific heat Temperature dependent vibrational energy and vibrational entropy Helmholtz energy Zero point energy
	Export of PHONON spectrum and DOS to Excel spreadsheet
	Graphical animation of vibration eigenmodes

Application examples:

Phonon spectrum	Phonon spectrum of AlN
Heat of formation	Temperature dependence of MgH2 heat of formation
Phase transition	Sn phase transition