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First-principles study of electronic transport and structural properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cu</mml:mi><mml:mn>12</mml:mn></mml:msub><mml:msub><mml:mi>Sb</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>13</mml:mn></mml:msub></mml:mrow></mml:math> in its high-temperature phase

Cono Di Paola, Francesco Macheda, Savio Laricchia, Cédric Weber, Nicola Bonini

2020Physical Review Research25 citationsDOIOpen Access PDF

Abstract

This work uses first-principles calculations to show that the structural variety of the Cu-Sb-S network allows a description of tetrahedrite in terms of a fematinite-like crystal modified by an ordered arrangement of S-vacancies that are at the origin of the metallic character of this complex compound.

Topics & Concepts

Variety (cybernetics)Character (mathematics)CrystallographyComputer scienceAlgorithmArtificial intelligenceChemistryMathematicsGeometryChalcogenide Semiconductor Thin FilmsQuantum Dots Synthesis And PropertiesAdvanced Thermoelectric Materials and Devices
First-principles study of electronic transport and structural properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Cu</mml:mi><mml:mn>12</mml:mn></mml:msub><mml:msub><mml:mi>Sb</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">S</mml:mi><mml:mn>13</mml:mn></mml:msub></mml:mrow></mml:math> in its high-temperature phase | Litcius