[DFTB-Plus-User] Band Structure Calculation Under Pressure

[Benjamin Hourahine]

Hello Pei Wang,

Yes, you can apply external pressure when optimizing geometries or performing molecular dynamics for periodic geometries.

See the Pressure keyword in the geometry optimizer documentation or the Barostat section for VelocityVerlet:
https://dftbplus.org/fileadmin/DFTBPLUS/public/dftbplus/latest/manual.pdf
In both cases these can be for systems constrained to have isotropic changes in the cell or free changes in lattice vectors.

Technically, there is also an electronic structure pressure term (see for example https://doi.org/10.1063/1.439358 ) but this has a small effect on the band structure unless the pressure is very large or the system is close to a relevant phase transition. This is not implemented at the moment.

Regards

Ben


       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Pei Wang <n8413274 at qut.edu.au>
Sent: 12 October 2021 07:21
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: [DFTB-Plus-User] Band Structure Calculation Under Pressure

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Dear DFTB+ Users,


I am trying to calculate the band structures of heterostructures under
hydrostatic compression. Is it possible to add external pressures while
calculating the electronic properties in DFTB+?


Regards,

Pei Wang

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