Concepedia

Electronic properties of Ca doped LaFeO3: A first-principles study

Raghani Pushpa, Davis Daniel, Darryl P. Butt

Solid State Ionics · 2013 · 42 citations · 23 references

Concepts

Natural SciencesMaterials SciencePhysicsCeramic MaterialsCondensed Matter PhysicsElectronic MaterialsAb Initio MethodsDensity Functional TheoryDopingElectron-phonon InteractionsPerovskite MaterialsRare-earth-doped MaterialsDoping Effects On Electrical PropertiesDoping Effects On Electronic PropertiesFirst-principles ModelingRare-earth-doped CeramicsTemperature Dependence Of Electrical Properties

References

23

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

Natural Sciences, Materials Science, 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

Gaussian-1 theory: A general procedure for prediction of molecular energies

John A. Pople, Martin Head‐Gordon, Douglas J. Fox et al. · The Journal of Chemical Physics · 1989 · 1.5K citations

Natural Sciences, Chemistry, Physics +17

Variation of optical gaps in perovskite-type 3<i>d</i>transition-metal oxides

T. Arima, Y. Tokura, J. B. Torrance · Physical review. B, Condensed matter · 1993 · 606 citations

Natural Sciences, Materials Science, Physics +17