DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface

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Numerical Analysis, Engineering, Machine Learning +19

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

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Projector augmented-wave method

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Optical Materials, Engineering, Acoustic Metamaterial +18

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations

Semiconductors, Engineering, Physics +9