Calculations and simulations of low-dimensional materials

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This comprehensive guide explores methods for calculating and simulating the properties of low-dimensional materials, such as graphene and 2D oxides, which are crucial in various scientific and industrial applications. Historically, the focus was on direct experimentation to reveal the properties and potential uses of these materials. However, recent advancements in calculation and simulation have demonstrated significant predictive power, streamlining the transition from design to deployment of these materials. The text provides a thorough survey of this innovative approach, covering foundational physics and a variety of calculation and simulation techniques, each with unique predictive capabilities. Mastering these methods allows readers to customize material properties for specific applications, ensuring confidence in the underlying mechanics and potential outcomes. The book includes extensive discussions on material properties, including electronic, spin, magnetic, photonic, optical, electrochemical, and transport characteristics. It also examines potential applications in electronics, spintronics, and valleytronics, alongside further prospects in quantum Hall phase, photonics, optoelectronics, multiferroic, and photocatalysis. This resource serves as an invaluable reference for materials scientists, electrochemists, and various chemists, as well as the libraries that support these fields.