First-Principle Simulations of Crystalline Materials

Dear Colleagues,

In recent decades, the higher accessibility to powerful computational resources has promoted the development of robust modelling techniques that have revolutionized the field of material science. In this sense, such techniques have primarily enabled a deeper understanding of a vast number of chemical and physical-related processes in relevant fields for our society, such as solar cells, batteries, electronics, and light-emitting diodes, among others.

Thereafter, the parallel application to predict thermochemical and transport properties have demonstrated their potential as tools to investigate a much larger number of crystal structures with reduced time and cost in comparison with experimental techniques. In addition, the in-depth understanding of atomic-scale level processes also facilitate the establishment of structure–property relationships that are crucial for material design.

In this context, first-principle simulations constitute the core of computational chemistry, often relying on mathematical approximations to solve classical or quantum-mechanical expressions that do not require experimental information. For instance, density functional theory is appropriate for the investigation of electronic structure, as well as equilibrium and non-equilibrium processes at the zero-coverage limit. Moreover, the evaluation of diffusion and temperature effects over these properties could be assessed by means of molecular dynamics and kinetic Monte Carlo (KMC).

In this Issue, we invite the researchers from the community of material science to contribute to the understanding of atomic- and mesoscale-related processes, as well as material design and the prediction of relevant thermochemical and kinetic properties by means of first-principle simulations.

Dr. Giane B. Damas
Prof. Dr. Luciano Tavares Costa
Dr. Mahsa Ebadi
Dr. Mehdi Mahmoodinia
Guest Editors

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