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By Kugler, Sándor; Shimakawa, Koichi

Explains tips on how to use computing device modelling to appreciate amorphous semiconductors for researchers in reliable kingdom physics and semiconductor engineering.

summary: Explains easy methods to use computing device modelling to appreciate amorphous semiconductors for researchers in sturdy kingdom physics and semiconductor engineering

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The use of empirical potentials is computationally the cheapest method. The parameters describing the atomic interactions can be derived either from experimental observations or from advanced quantum mechanical calculations. For semiconductor structures, simple pair potentials such as Morse or Lennard‐Jones potentials are not suitable because the directional nature of sigma bonds must be taken into account. Therefore, the potential must have at least two‐ and three‐body terms. A short‐range potential means that the total potential energy of a given particle is dominated by interactions with neighboring atoms that are closer than a cutoff distance.

In the uphill case, the new position is rejected conditionally. This decision is the essential part of MC simulations. A simple explanation for the selection rule is the following: if uphill motion is always rejected, than the procedure reaches the first shallow energy minimum and there is no chance of finding a deeper minimum, which probably belongs to a more realistic atomic configuration. A correct description of this MC philosophy can be found in any elementary textbook on statistical physics.

1 Monte Carlo‐Type Methods for Structure Derivation The name “Monte Carlo” arises from the famous casino in Monaco, where probability plays an important role. Monte Carlo methods use random numbers to govern the atomic displacements during a simulation processes. Several different algorithms are called MC methods: the traditional MC, reverse MC, quantum MC, kinetic MC, and path integral MC methods, and so on. 4 Computer Simulations section, only the first two techniques are treated. An important condition is that only systems with a large number of degrees of freedom can be investigated by MC methods!

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