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Pregled bibliografske jedinice broj: 998818

Computational investigation of sulfosalts

Lončarić, Ivor; Lazić, Predrag; Sunko, Denis
Computational investigation of sulfosalts // APS March Meeting 2019
Boston, SAD, 2019. str. - (predavanje, sažetak, znanstveni)

Computational investigation of sulfosalts

Lončarić, Ivor ; Lazić, Predrag ; Sunko, Denis

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

APS March Meeting 2019 / - , 2019

APS March Meeting 2019

Mjesto i datum
Boston, SAD, 4-8.3.2019.

Vrsta sudjelovanja

Vrsta recenzije
Neobjavljeni rad

Ključne riječi
Density functional theory

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

Znanstvena područja


Projekt / tema
HRZZ-IP-2018-01-7828 - Sulfasoli: nova generacija kompleksnih funkcionalnih materijala (Denis Sunko, )

Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb