A DFT study on the austenitic Ni2MnGa (001) surfaces

Atomic-Scale Understanding of Li Storage Processes in the Ti4C3 and Chemically Ordered Ti2Ta2C3 MXenes: A Theoretical and Experimental Assessment

“…The formation energy formalism used throughout this paper is based on the principles of thermodynamics, and previous reports have demonstrated the effectiveness of the formalism in comparison with experimental results. − Formation energy depends on chemical potentials, rather than number of atoms, allowing us to compare the relative stability of models with different stoichiometries . Our goal with this formalism is to compare the formation energy of our structures and find the most stable ones.…”

Interfacial Properties and Electronic Structure of Ag(001)/BaTiO3(001): A First Principle Study

“…14,15 Nowadays, Density Functional Theory (DFT) has been widely applied in interface and adsorption simulations. [16][17][18][19] Interface energy, electronic structure and bond analysis of interface systems can be precisely described by DFT, which can provide methods and perspectives never seen before to study and research interface reaction and structure at the atomic or molecular scale. Until now, Density Functional Theory has been applied to calculation of the Gas-liquid interface such as n-alkane/water interface properties, 20 the solid-solid interface like MgO/Ag(001) weakly interacting interface, 21 the liquid-solid interface like water-graphene, 22 and so on, which has shown satisfactory results and unexpectedly accurate predictions for interface atomic arrangement and electronic structure calculations and provides a satisfactory solution to calculating interface.…”