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

DOI10.1016/J.PHYSLETA.2022.128107zbMATH Open1492.82018arXiv2204.05815OpenAlexW4225986512MaRDI QIDQ2133149FDOQ2133149

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

Publication date: 29 April 2022

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

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.

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

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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)

Cites Work

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

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