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7:34 AM
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Q: heterostructure using two monolayers from different crystal systems

Zubair NabiHow to create a heterostructure using two monolayers from different crystal systems: a hexagonal system (a = b = 3.17 Å, c = 18 Å, α = β = 90°, γ = 120°) and an orthorhombic system (a = 3.77 Å, b = 4.519 Å, c = 18 Å, α = β = γ = 90°), while ensuring a lattice mismatch of less than 4%?"

 
 
14 hours later…
9:58 PM
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Q: d orbitals PDOS analysis

Kratos1611I am facing trouble to plot each $d$ orbitals projected density of states from VASP output, firstly taking DOSCAR I used VASPKIT package, and I extracted PDOS_UP.dat and PDOS_DW.dat file which contains $s$, $p_x$, $p_y$, $p_z$, $d_{xy}$, $d_{yz}$, $d_{z}^2$, $d_{xz}$,$d_{x^2-y^2}$ orbitals contri...

 

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