215 citations
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Showing 2006Show all
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cond-mat.mtrl-sci2006★ 215 cited
Phase diagram of Pb(Zr,Ti)O3 solid solutions from first principles
Igor A. Kornev, L. Bellaiche, P. -E. Janolin +2
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 s…
physics.atom-ph2006★ 28 cited
Exact Kohn-Sham versus Hartree-Fock in momentum-space: examples of two-fermion systems
Sebastien Ragot
The question of how density functional theory (DFT) compares with Hartree-Fock (HF) for the computation of momentum-space properties is addressed in relation to systems for which (…