Modulation of optical absorption in m-Fe_1-xRu_xS₂ and exploring stability in new m-RuS₂.

ABSTRACT: A first-principle computational method has been used to investigate the effects of Ru dopants on the electronic and optical absorption properties of marcasite FeS₂. In addition, we have also revealed a new marcasite phase in RuS₂, unlike most studied pyrite structures. The new phase has fulfilled all the necessary criteria of structural stability and its practical existence. The transition pressure of 8 GPa drives the structural change from pyrite to orthorhombic phase in RuS₂. From the thermodynamical calculation, we have reported the stability of new-phase under various ranges of applied pressure and temperature. Further, from the results of phonon dispersion calculated at Zero Point Energy, pyrite structure exhibits ground state stability and the marcasi

SUBMITTER: Joshi H 

PROVIDER: S-EPMC7987963 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature