Md.Ruhul Amin

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Questions related from Md.Ruhul Amin

What is Rmt kmax in first principle calculation?what is the meaning of Rmt * kmax=8?

In this method the spaceis divided into non-overlapping muffin-tin spheres separated by an interstitial region. The convergence of the basis set was controlled by a cut off parameter Rmt * kmax=...

08 September 2023 4,527 0 View

For doing DFT calculation of MAX phases (M=Sc,Ti,V,Nb,Mo;A=Al,Ti,Si,Pb,Bi;X=C,B) the atomic position of M is (1/3,2/3,z). How to find the value of z?

Here z=internal parameter and this is different for different compound. Some compound's "z" is given on materials project but this "z" position is not match with research paper. What will be the...

03 September 2023 9,430 1 View