Computational modelling and ab initio calculations in MAX phases – I

摘要: Abstract: Computer simulation has become a very important tool in the field of scientific research since it is bridge between theory and experiment. First principles or ab initio methods are being used widely frequently order to determine various properties different materials. At present, M n + 1 AX n compounds have been studied for potential use technological applications. This chapter reviews progress first-principle calculations predicting structural, electrical, mechanical optical compounds. First, we briefly introduce first based on density functional (DFT). Then, question how calculate introduced, these calculated results also summarized. Moreover, effect pressure electronic, discussed