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First principles study of the structural, electronic, elastic, mechanical, thermal, and vibrational properties in pyrochlores and temperature-dependent phonon properties in pyrochlores and SrTiO3 perovskite

Verma, Pramod Kumar

In this thesis, first-principles density functional theory (DFT) calculations are used to study the structural, electronic, elastic, mechanical, and thermal properties in a series of pyrochlore materials. The vibrational ...