Concepedia

A study of structure, energy and electronic properties of TiB2/c-BN interface by first principles calculations

N. Wang, Lulu Dong, C.K. Gao, D.J. Li

Optical Materials · 2013 · 15 citations · 14 references

Concepts

Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsElectronic MaterialsSolid State PhysicsAb Initio MethodsElectronic Structure Of SolidsInterface ModelingInterface PhysicsSemiconductor SurfacesThin Film Electrical Properties2D Material InterfacesAb Initio Potential Energy SurfacesBand Gap PredictionFirst-principles Electronic StructureFirst-principles ModelingHexagonal Boron NitrideTwo-dimensional Semiconductor Interfaces

References

14

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

Natural Sciences, Physics, Computational Electromagnetics +6

<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

Natural Sciences, Chemistry, Physics +17

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

Natural Sciences, Physics, Computational Chemistry +13

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11