Browsing Division of Physical and Mathematical Sciences by Subject "Density functional theory"
Now showing items 1-3 of 3
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Electronic structure of two-dimensional materials: Effect of point defects and moiré patterns
In the last two decades, research on two-dimensional (2D) materials has gained momentum due to their capability to host a wide range of novel phases of matter. These materials have also found applications in electronic, ... -
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
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 ... -
Studies in the density functional theory of freezing: relative stability of FCC & BCC structures
In this chapter we have developed a minimisation technique which has been demonstrated to yield excellent results for realistic systems. The technique is particularly useful and necessary for non?close?packed structures ...