Data

Example input and output files for DFT+U calculations on a set of iron-based spin crossover materials done in VASP

The University of Queensland
Miss Miriam Ohlrich (Aggregated by) Miss Miriam Ohlrich (Aggregated by) Professor Ben Powell (Aggregated by) Professor Ben Powell (Aggregated by)
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s4395759@student.uq.edu.au
School of Mathematics and Physics

Full description

This dataset includes the CIF files for the seven materials studied, along with example input and output files for the relaxations of these structures into the high-spin and low-spin states, and DFT+U calculations using both the Liechtenstein and Dudarev approaches

Issued: 2020

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Subjects
Condensed Matter Physics | Condensed Matter Modelling and Density Functional Theory | Physical Sciences | eng |

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Other Information
Fast, accurate enthalpy differences in spin crossover crystals from DFT+U

local : UQ:c1e5237

Ohlrich, Miriam and Powell, Ben J. (2020). Fast, accurate enthalpy differences in spin crossover crystals from DFT+U. The Journal of Chemical Physics, 153 (10) 104107, 104107. doi: 10.1063/5.0020706

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local : UQ:289097

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