Speaker
TeeRachote PaKornchote
Description
YH$_{2.83}$ and ScH$_{2.83}$ are a defected system in which some interstitial sites of hydrogen atoms are void. We used \textit{ab-initio} method to study their structural stability and electronic structures. The hcp phase of YH$_3$ and ScH$_3$ is used as an initial structures, which composes of 6 metal atoms and 18 H atoms per unit cell. Then, YH$_{2.83}$ and ScH$_{2.83}$ are obtained by removing one of H atoms from the unit cell. The results show that they are dynamically stabilized but not energetically favorable. Their energy gaps are closed by the crossing of the valence band maximum crossing at the Fermi level.
