Revealing Structural, Electronic and Elastic Properties of NaPaO3 compound theoretically
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https://doi.org/10.5281/zenodo.12598795Keywords:
Elastik Özellikler, Elektronik Özellikler, NaPaO3, Yoğunluk Fonksiyonel TeorisiAbstract
In this study, structural, electronic and elastic properties of NaPaO3 are investigated by Density Functional Theory (DFT). The lattice parameter, ground state energy and energy-volume-pressure relations are revealed by volume optimization. The electronic band diagram and total and partial Density of States (DOS) of NaPaO3 compound are computed and graphs are plotted. It is revealed that NaPaO3 is a semiconductor. Finally, the elastic properties are calculated and interpreted. It is seen that NaPaO3 is an elastic material and it is mechanically stable.
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