Journal
PHYSICAL REVIEW B
Volume 79, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.125117
Keywords
ab initio calculations; density functional theory; dielectric function; electronic density of states; Fermi level; magnesium compounds; solid-state plasma; thin films; titanium compounds
Funding
- Advanced Catalytic Technologies for Sustainability (ACTS)
- Fundamenteel Onderzoek der Materie (FOM)
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)
- Nationale Computer-faciliteiten (NCF)
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Thin films of MgxTi1-x show an optical black state upon hydrogenation. We calculate the dielectric function and the optical properties of MgxTi1-xH2, x=0.5, 0.75, and 0.875 using first-principles density-functional theory. We argue that the black state is an intrinsic property of these compounds, unlike similar optical phenomena observed in other metal hydride films. The structures of MgxTi1-xH2 are represented either by simple ordered or quasirandom structures. The density of states has a broad peak at the Fermi level, composed of Ti d states; hence, both interband and intraband transitions contribute to the optical response. Ordered structures have a plasma frequency of similar to 3 eV. The plasma frequency drops below 1 eV in disordered structures, which-as a result of interband transitions-then show a low reflection and considerable absorption in the energy range of 1-6 eV, i.e., a black state.
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