ArticleJournal of molecular modeling2024
Structural, electronic and thermoelectric properties of monolayer TiSe
Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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3 authors.
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Abstract
CONTEXT AND
resultsIn this work the first-principles calculations of the structural, electronic and thermoelectric properties of monolayer TiSe COMPUTATIONAL
methodThe density functional theory based calculations are reported employing the PBE-GGA ansatz using the plane wave-pseudopotential method embodied in the Quantum ESPRESSO package. The self-consistent field calculations are performed over a dense Monkhorst-Pack net of 12 × 12 × 1 k-points. The energy convergence criteria for the self-consistent field calculation were set to 10
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