Naslov
Computational investigation of sulfosalts

Autori
Lončarić, Ivor ; Lazić, Predrag ; Sunko, Denis

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
APS March Meeting 2019 / - Washington (MD) : APS, 2019

Skup
APS March Meeting 2019

Mjesto i datum
Boston (MA), Sjedinjene Američke Države, 04.03.2019. - 08.03.2019

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Nije recenziran

Ključne riječi
density functional theory

Sažetak
Sulfosalts form a vast mineral group which may be imagined as chemically analogous to oxides, with O replaced by S. However, the metal cations in sulfosalts generally have tetrahedral S coordination, and the chemical variety is much greater than in oxides, owing to the several possible oxidation states of sulfur. Structurally they range from the very simple to the very complex, and also span the whole range of anisotropies, from chainlike to fully 3D. They are less ionic than oxides, thus they display surprising crystallochemical flexibility and superior tunability of the valence of the transition metal ions. This results in a large variety of interesting electronic, magnetic and mechanical properties. Here we present an initial study of a particular class of sulfosalts, based on murunskite. The electronic structure is discussed with respect to possible signatures of thermoelectricity and superconductivity.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA