Computational design of multifunctional materials
نویسندگان
چکیده
We propose a general scheme for the computational design of new materials using density functional theory. We then apply the scheme to two classes of materials; ferromagnetic ferroelectrics and half-metallic antiferromagnets. Our first ‘‘designer’’ ferromagnetic ferroelectric has subsequently been synthesized and the predicted properties verified. Our computations on halfmetallic antiferromagnets have stimulated experimental study but the phenomenon remains unconfirmed. r 2003 Published by Elsevier Inc.
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