We performed first-principles calculations based on density functional theory (41) within the Perdew-Burke-Ernzerhof exchange-correlation (42) implemented in the Vienna ab initio simulation package (43). The plane-wave cutoff energy was 500 eV with a 12 × 12 × 6 k-mesh in the BZ for bulk band and slab calculations. All the calculations were in the absence of SOC. We used maximally localized Wannier functions (44) to obtain the tight-binding model of the bulk ZrSiS and used it for the FS calculations. The lattice constants a = b = 3.544 Å and c = 8.055 Å and the atomic sites are in agreement with the experimental values.

Note: The content above has been extracted from a research article, so it may not display correctly.

Please log in to submit your questions online.
Your question will be posted on the Bio-101 website. We will send your questions to the authors of this protocol and Bio-protocol community members who are experienced with this method. you will be informed using the email address associated with your Bio-protocol account.

We use cookies on this site to enhance your user experience. By using our website, you are agreeing to allow the storage of cookies on your computer.