First principle calculations 22 Calculations 18 Technology: general issues 9 Phonons 5 Research & information: general 5 Density functional theory 4 Electronic structure 4 Energy gap 4 First-principles calculation 4 Physics 4 Two-dimensional 4 Binary alloys 3 Crystal lattices 3 Ferroelectricity 3 Research and information: general 3 Structural properties 3 Thermal conductivity 3 first-principles calculations 3 Antiferromagnetism 2 Carbon 2 Density-functional-theory 2 Electronic properties 2 Entropy 2 Ferroelectric property 2 First-principle study 2 Gallium compounds 2 History of engineering and technology 2 Industrial chemistry and chemical engineering 2 Intelligent systems 2 Lattice thermal conductivity 2