Disordered crystals from first principles. I: Quantifying the configuration space

DOI10.1016/J.AOP.2018.01.016MaRDI QIDQ1744275zbMATH OpenOpenAlexFDO

Authors Thomas Kühne, Emil Prodan

Publication date 23 April 2018

Published in Annals of Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1711.04002

zbMATH Keywords

Gibbs measurethermal disorderquantum molecular dynamics

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Open systems, reduced dynamics, master equations, decoherence (81S22) Dynamics of disordered systems (random Ising systems, etc.) in time-dependent statistical mechanics (82C44) Transport processes in time-dependent statistical mechanics (82C70)

Abstract: This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic components operate, that is, room temperature and above. The aim is a predictive first-principle formalism that combines ab-initio molecular dynamics and a finite-temperature Kubo-formula for homogeneous thermodynamic phases. The input for this formula is the ergodic dynamical system $(Omega,mathbbG,mdmathbbP)$ defining the crystalline phase, where $Omega$ is the configuration space for the atomic degrees of freedom, $mathbbG$ is the space group acting on $Omega$ and $mdmathbbP$ is the ergodic Gibbs measure relative to the $mathbbG$-action. The present work develops an algorithmic method for quantifying $(Omega,mathbbG,mdmathbbP)$ from first principles. Using the silicon crystal as a working example, we find the Gibbs measure to be extremely well characterized by a multivariate normal distribution, which can be quantified using a small number of parameters. The latter are computed at various temperatures and communicated in the form of a table. Using this table, one can generate large and accurate thermally-disordered atomic configurations to serve, for example, as input for subsequent simulations of the electronic degrees of freedom.

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Cites work

• scientific article; zbMATH DE number 3125281 (Why is no real title available?)
• scientific article; zbMATH DE number 3261539 (Why is no real title available?)
• scientific article; zbMATH DE number 3284254 (Why is no real title available?)
• A computational non-commutative geometry program for disordered topological insulators
• A kinetic theory for quantum transport in aperiodic media
• A mathematical investigation of the Car-Parrinello method
• Anomalous Transport: A Mathematical Framework
• Electronic non-adiabatic states: towards a density functional theory beyond the Born-Oppenheimer approximation
• Forces in Molecules
• Generalized Kubo formulas for the transport properties of incommensurate 2D atomic heterostructures
• Mapping the current-current correlation function near a quantum critical point
• Mathematics of aperiodic order
• The noncommutative geometry of the quantum Hall effect

Cited in

(6)

• Disordered crystals from first principles. II: Transport coefficients
• Linking the electronic structure of solids to their thermodynamic and kinetic properties
• Some details of the description of a disordered condensed system using the theory of defect states of orientational order
• Non-commutative Chern numbers for generic aperiodic discrete systems
• Bulk-boundary correspondence for disordered free-fermion topological phases
• Electronic Observables for Relaxed Bilayer Two-Dimensional Heterostructures in Momentum Space

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