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AB INITO CALCULATION OF PARAELECTRIC STATE OF PBTIO3

S. J. Mousavi, M R Abou Alhasani, Pourahmad Pegah, Javid Jam Ameneh, Pourhabib Yekta Azam

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Abstract

We have performed a first-principles study of structural, electronic and optical properties of cubic state of PbTiO3 by means of first principles with density functional theory using full potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA), Engle-Vosco approximation (EVA) and local spin density approximation with the aim of Hubbard parameter U, (LSDA+U). The calculated electronic

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We have performed a first-principles study of structural, electronic and optical properties of cubic state of PbTiO3 by means of first principles with density functional theory using full potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA), Engle-Vosco approximation (EVA) and local spin density approximation with the aim of Hubbard parameter U, (LSDA+U). The calculated electronic

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Available abstract

We have performed a first-principles study of structural, electronic and optical properties of cubic state of PbTiO3 by means of first principles with density functional theory using full potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA), Engle-Vosco approximation (EVA) and local spin density approximation with the aim of Hubbard parameter U, (LSDA+U). The calculated electronic

Key concepts: Local-density approximation, Density functional theory, Plane wave, Condensed matter physics, Electronic structure, Dielectric, Hubbard model, Physics

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