Giant density-of-states van Hove singularities in the face-centered cubic lattice

DOI10.1016/J.PHYSLETA.2022.128107MaRDI QIDQ2133149zbMATH OpenOpenAlexFDO

Authors P. A. Igoshev, V. Yu. Irkhin

Publication date 29 April 2022

Published in Physics Letters. A (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2204.05815

zbMATH Keywords

density of stateselectronic propertiesvan Hove singularities

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Dynamics of random walks, random surfaces, lattice animals, etc. in time-dependent statistical mechanics (82C41) Statistical mechanics of semiconductors (82D37) Computational density functional analysis in statistical mechanics (82M36)

Abstract: All van Hove singularities in the density of states (DOS) of face-centered cubic lattice in the nearest and next-nearest neighbour approximation, focusing on higher-order ones, are found and classified. At special values of the ratio $au$ of nearest and next-nearest neighbour hopping integrals, $t$ and $t^{\prime }$, giant DOS singularities, caused by van Hove lines or surfaces, are formed. An exact formula for DOS which provides efficient numerical implementation is proposed. The standard tetrahedron method is demonstrated to be inapplicable due to its poor convergence in the vicinity of kinks caused by van Hove singularities. A comparison with the case of large space dimensionality (infinite coordination number) including next-nearest neighbours is performed.

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Cites work

• The Occurrence of Singularities in the Elastic Frequency Distribution of a Crystal

Cited in

(2)

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• On van Hove singularities in pure cubic crystals

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