**Conflict of interest**

All authors declare that they have no conflict of interest.

*Insights from Systematic DFT Calculations on Superconductors DOI: http://dx.doi.org/10.5772/intechopen.96960*

*Real Perspective of Fourier Transforms and Current Developments in Superconductivity*

conducting gap for simple structures.

University of Hafr AlBatin, Saudi Arabia.

**Acknowledgements**

**Conflict of interest**

We have described three fundamental approaches, based on *ab initio* DFT calculations to elucidate superconducting properties of existing and new compounds with relatively simple structures such as the AlB2-type. This utilization of DFT, without modified functionals or estimates of free parameters, allows precise description of SC features in EBSs and PDs provided k-grid value and cut-off energy are optimized for high computational resolution. Through this process, we have identified a suite of AlB2-type structures by metal substitution into MgB2, that are likely to show higher Tc values than for MgB2. These structures include compositions such as (Mg1-xMx)B2 where M = Ba, Rb, Cs or Cd. In addition, the use of parabolic, or higher order quartic polynomials, to quantify key bands in an EBS offers a direct and low computational cost approach to determination of the super-

We are uncertain whether these approaches to DFT calculations apply to all SCs recognizing that now hundreds of compounds have been identified. Hardware and software limitations may restrict the use of these approaches to small unit cell structures of simple composition and higher symmetry. Nevertheless, in combination, these systematic and simple approaches to use of a well-known theory of electron distribution in solids suggest that prediction of properties for unknown, or hypothesized, SC structures is well within the reach of many materials researchers.

We appreciate discussions with Peter Talbot on molecular orbital calculations and DFT models. We also appreciate access to, and ongoing assistance with, QUT's HPC facilities, particularly from Hamish Macintosh, Abdul Sharif and Ashley Wright of the e-Research office. This research did not receive any specific grant from funding agencies in the public, commercial or not-for-profit sectors. AA is grateful for generous financial support for higher degree studies from the

All data referred to in and underpinning this publication are available in QUT

Research Data Finder and can be found at DOI: 10.25912/5c8b2cc59a2d9.

All authors declare that they have no conflict of interest.

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