· In order to plot a band structure, one needs to define a set of k-points along with desired high-symmetry directions in the Brillouin zone (BZ).The k-path utility automatically generates the suggested k-path for a given 2D or bulk crystal structure. The flowchart of the algorithm to determine the suggested k-path for a given crystal is shown in Fig. 3 (a). · where E des 0 is the desorption energy with the energy reference of the gas molecule at rest at T=0 K (as outlined below), k d is a first-order desorption rate coefficient, A is a pre-exponential factor, R is the general gas constant, and T is temperature. Adsorption is treated as an activated process if an energy barrier exists. Desorption is always treated as an activated process. In statistical mechanics and mathematics, a Boltzmann distribution (also called Gibbs distribution) is a probability distribution or probability measure that gives the probability that a system will be in a certain state as a function of that state's energy and the temperature of the system. The distribution is expressed in the form: / where p i is the probability of the system being in state.
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