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To relieve this issue, we use the novel multi-site support function (MSSF) method within DFT to reduce the solution time for the electronic groundstate whilst preserving high accuracy. Density functional theory (DFT) simulations can provide insight into this order, but, are limited by the computational effort needed to simulate the thousands of required atoms. Low dimensional structures comprised of ferroelectric (FE) PbTiO$_3$ (PTO) and quantum paraelectric SrTiO$_3$ (STO) are hosts to complex polarization textures such as polar waves, flux-closure domains and polar skyrmion phases. Many thousands of atoms, even on systems as delicate as the perovskite oxides. When paired with the CONQUEST code,Ĭalculations with high electronic and structural accuracy can now be performed on This work suggests that electronic structure calculations using efficient andĬompact basis sets of pseudoatomic orbitals can achieve the same accuracy as highĬutoff energy plane-wave calculations.
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Its associated energetics are reproduced by better than 99% when compared to planewaves. Further, the multi-mode antiferroelectric distortion of PbZrO3 and Provide Bader partitioned ionic charges, volumes and average charge densities to similarĭegree of accuracy. The plane-wave charge density to a total integrated error of better than 0.5% and We find that modestly sized basis sets of PAOs can reproduce Oxides due to the crucial role played by short-range restoring forces (characterised byīond covalency) and long range coulomb forces as suggested by the soft-mode theory ofĬochran and Anderson. An accurate description of n(r) is vital to the perovskite Whilst this basis has been tested before for some structural andĮnergetic properties, none have treated the most fundamental quantity to the theory, Implemented in the large-scale DFT code, CONQUEST, using a local pseudoatomic
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We suggest that this void can be filled using the methodology Of atoms a task well beyond the remit of traditional plane wave-based densityįunctional theory (DFT). Simulation perspective, this requires accurate calculations including many thousands Long wavelength when compared to their parent cubic structures. The perovskite oxides are known to be susceptible to structural distortions over a