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We have used ab-initio density functional theory technique to understand thephase transitions and structural changes in various high temperature/pressurephases of LiAlO2. The electronic band structure as well as phonon spectra arecalculated for various phases as a function of pressure. The phonon entropyused for the calculations of Gibbs free energy is found to play an importantrole in the phase stability and phase transitions among various phases. Asudden increase in the polyhedral bond lengths (Li/Al-O) signifies the changefrom the tetrahedral to octahedral geometry at high-pressure phase transitions.The activation energy barrier for the high-pressure phase transitions iscalculated. The phonon modes responsible for the phase transition (uponheating) from high pressure phases to ambient pressure phases are identified.Moreover, ab-initio lattice dynamics calculations in the framework ofquasi-harmonic approximations are used to calculate the anisotropic thermalexpansion behavior of {\gamma}-LiAlO2.

Phonons, Phase Transitions and Thermal Expansion in LiAlO2: An ab-initio Density Functional Study