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Computational predictions of silver nitrate AgNO3 using HSE03: An ab initio investigation
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DOI：10.1142/S0217979224502722.png)
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Abstract
En 中文
A 4 x 4 x 4 and 765eV (sufficient to converge the results) have been used to explore the electronic, optical, mechanical, and vibrational properties using ab initio code CASTEP with hybrid functionals. A wide indirect F-Z bandgap energy of 3.77eV has been reported. Our partial density of states plot further shows the valence band is made of O 2p and Ag 4d electron orbitals, while Ag S orbitals and N O 2p states contribute to the conduction band bottom (CBM), among the upper conduction band consisting of Ag 4p, O 2s 2p and N 2p electron orbitals. In our optical data, a high absorption coefficient of 2.57x10(5) cm(-1) has been found, and a relatively low 20% reflectivity simply indicates a high absorption of the material. Although our mechanical data cannot determine the material ductility/brittleness with the B/G ratio, we can report a Poisson's ratio value of -2.04 in this work. On the other hand, the phonon dispersion and the density of the phonon state plot report may indicate the mechanical instability of the system. The negative Poisson's ratio (NPR) we provide may hint at the possibility of using AgNO3 as a promising anode in a group I/II elements (Mg, K, Na)-ion battery.
Keywords:
DFT
AgNO3
electronic
optical
mechanical
vibrational
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