Dear all, I am currently engaged in a project that requires the simulation of a material doped with a *3% concentration (let's say)*. Given the specific nature of this task, I find myself in need of your expertise and guidance to proceed effectively.
Please provide insights on the appropriate approach for configuring the supercell in such instances. Specifically, I am contemplating whether constructing a supercell with dimensions of 10x10 would be the correct method to represent the doping concentration accurately. I would greatly appreciate your advice on navigating this aspect of the simulation process. Thank you in advance for your time and help. Your support is invaluable, and I look forward to your expert recommendations. *If you have such an input file, please send it to me. I will be very grateful.* Best regards, On Wed, Feb 21, 2024 at 4:43 AM Gulshan Kumar <[email protected]> wrote: > Hi all, > > I want to know some basic details about the incorporation of one atom at > another atom position (*to create input file)*; let say I want to > incorporate in the cubic phase with Pm3m space group, the Sr2+/Bi3+ ions > occupy 1(a) sites at (0, 0, 0), Si4+/Fe2+/Cu5+ ions occupy 1(b) sites at > (1/2, 1/2, 1/2) and O2-(1) occupy 3(c) sites at (1/2, 1/2, 0), and O2-(2) > occupy 3(d) sites at (1/2, 0, 1/2). Since both can not sit in the same > position, so in this case what do we usually have to do? That is my > question. (It will be a great help). > > Thank you very much > > -- > Gulshan Kumar > Ph.D. -EH > IIT Gandhinagar > +91 8218855757 >
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