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Kinetic Monte Carlo Simulations in Physics of Thin Films: from Growth to Electronic Properties
Gabriel, Vít ; Kocán, Pavel (advisor) ; Szabelski, Paweł (referee) ; Předota, Milan (referee)
Kinetic Monte Carlo (kMC) is a stochastic method used to simulate time evolution of a system. This algorithm finds application in various scientific fields. It is also widely used in physics of thin films. In the thesis, we developed models based on the kMC method to simulate growth and electronic properties of thin film. First, we developed the model to simulate the pulsed-laser deposition (PLD) growth of multiferroic perovskite. The model was first validated with data from literature and then used to clarify some of the phenomena observed during PLD growth. We innovatively explained the inter-layer transport crucial for film morphology using natural configuration-based processes. In addition, we were able to identify the cause of the experimentally observed decrease of surface roughness with increasing laser frequency. Second, we used the kMC method to study polaron diffusion with the aim to further understand the charge transfer in doped hematite. We applied several approximations of how dopants could affect the charge transfer and found that they influence polaron diffusion globally rather than due to strong local effects. Moreover, our model suggests that the diffusion process depends on the polaron type. We also simulated the injection of hole polarons into doped hematite. Even using the general...
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Computational study of metal film growth
Gabriel, Vít ; Hrach, Rudolf (advisor) ; Kučera, Michael (referee)
This thesis is focused on a design and an application of Monte Carlo method for simulation of the early stages of thin films growth. The obtained results were processed using morphological characteristics and compared with experimental data. The first part of this thesis is devoted to the mechanism of thin films growth, Monte Carlo method and a description of used morphological characteristics. In the second part of this thesis there are results obtained from the thin films growth simulation and results obtained from the use of morphological characteristics. In the end the Monte Carlo method was used for simulation of pulse deposition of thin films. Obtained results were again processed using morphological characteristics.
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Study of deposition of thin films by methods of computational physics
Gabriel, Vít ; Hrach, Rudolf (advisor) ; Novotný, Dušan (referee)
This diploma thesis is focused on the design and application of computational physics and image analysis methods. These methods are then used to study early stages of thin films growth. The first section of this thesis is devoted to create molecular dynamics growth model. This model is used to determine the configurations of very small islands containing less than eleven atoms and to describe the coalescence of islands containing hundreds of atoms. The results from the molecular dynamics model are then used as input to the Monte Carlo model. The Monte Carlo model is then used to describe the continuous and pulsed vacuum evaporation methods. The obtained results from the Monte Carlo model are processed by image analysis methods, namely radii distribution and Quadrat Counts method.
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Computational study of metal film growth
Gabriel, Vít ; Hrach, Rudolf (advisor) ; Kučera, Michael (referee)
This thesis is focused on a design and an application of Monte Carlo method for simulation of the early stages of thin films growth. The obtained results were processed using morphological characteristics and compared with experimental data. The first part of this thesis is devoted to the mechanism of thin films growth, Monte Carlo method and a description of used morphological characteristics. In the second part of this thesis there are results obtained from the thin films growth simulation and results obtained from the use of morphological characteristics. In the end the Monte Carlo method was used for simulation of pulse deposition of thin films. Obtained results were again processed using morphological characteristics.
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