2 papers
cond-mat.mtrl-sci2026
Synthetic control over marcasite-pyrite polymorph formation in the Fe1-xCoxSe2 series
Luqman Mustafa, Susanne Kunzmann, Martin Kostka +7
Transition-metal dichalcogenides of the pyrite-marcasite family are model systems of crystal chemistry. A few of these show polymorphism. The theoretical ground state of CoSe2 is m…
cond-mat.mtrl-sci2023
Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb
Susanne Kunzmann, Thomas Hammerschmidt, Gabi Schierning +1
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional the…