Questions tagged [periodic-system]
Refers to a model which is treated as infinitely repeating, for example so as to use plane-wave basis functions and capture long-range electrostatic interactions.
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Orbital magnetization in periodic solids
The orbital magnetization in periodic solids has been nicely described by the so-called modern theory of magnetization [1,2,3,4].
$$\tag{1}
\mathcal{M}_{orb} = -\frac{1}{2} \Im \sum_{n,\mathbf{k}} f_{...
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How to transform a perturbed surface structure to a reference surface structure?
Say I have a bulk FCC Pt structure obtained from Materials Project with a lattice constant a = 3.94 Å. I first did DFT to relax the bulk structure, and the optimized lattice constant becomes for ...
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Is it possible to find a cubic supercell for a non-cubic crystal structure?
Suppose that we have a crystal material with a non-cubic unit cell. E.g. $\alpha \neq \beta \neq \gamma \neq 90^{\circ}$. Is it possible to find a supercell such that $\alpha = \beta = \gamma = 90^{\...
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Plane wave expansion of the wavefunction for periodic material modelling
The aim is to do an electronic calculation with static nucleus with Plane wave (PW) basis functions for an infinite periodic material. The number of functions is given by the pairs of reciprocal ...
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How to find the scaling factors for minimum image convention?
Suppose that we have an arbitrary (not necessarily cubic) unit cell with cell parameters $\mathbf{a}$, $\mathbf{b}$, $\mathbf{c}$ (lattice vectors) and $\alpha$, $\beta$, $\gamma$ (lattice angles).
We ...
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