Concepedia

Theoretical study on structural, mechanical and electronic properties of ternary mononitride Ti0.5W0.5N from first-principles calculations

Lei Chen, Junlian Xu, Meiguang Zhang, Yun Zhang

Materials Chemistry and Physics · 2019 · 13 citations · 55 references

Concepts

Natural SciencesMaterials EngineeringMaterials ScienceElectronic MaterialsMaterials ChemistrySolid-state ChemistryAb Initio MethodsElectronic Material CharacterizationInorganic MaterialsNanomechanical PropertiesDoping Effects On Electronic PropertiesFirst-principles ModelingStrain Effects On Electronic PropertiesTernary CompoundsThermodynamics Of Ternary AlloysTitanium AlloysTitanium OxidesTransition Metal Nitrides

References

55

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

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

Natural Sciences, Chemistry, Physics +17

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

First principles phonon calculations in materials science

Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text

Natural Sciences, Materials Science, Physics +14