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Daniel Bilc's Home Page
My research area is Ferroelectrics. We are using electronic structure calculations to understand the properties of these materials at atomic level, and to find ways to improve these materials. Ferroelectricity is related to the lattice instabilities and the interplay of competing structural distortions. This requires the use of accurate computational methods applied to realistic models of the perovskite ferroelectric alloys. We use the linear combination of atomic orbitals (LCAO) and linearized augmented planewave (LAPW) methods within DFT (density functional theory) formalism. In order to predict simultaneously the structural and electronic properties of prototypical ferroelectric oxides we have generated a new B1WC hybrid exchange-correlation functional. Also, I am concerned with the theoretical understanding of the electronic structure and transport of the novel ternary and quaternary narrow band-gap semiconductors containing both rare-earth and transition metal atoms for their potential thermoelectric properties. We use both usual (LDA, GGA) and hybrid (B1WC) exchange-correlation functionals in our DFT calculations.
Linear Combination of Atomic Orbitals (LCAO) Method (CRYSTAL and SIESTA). Full Potential Linearized Augmented Plane Wave (FLAPW) Method (WIEN2k). Tight Binding Linear
Muffin-tin Orbital Method (TBLMTO). Full Potential Linear Muffin-tin Orbital Method (FP-LMTO). Vienna Ab-initio Simulation Package (VASP-PAW). XCrySDen tool for visuatization and rendering (XCrySDen).
Dr. Ph. Ghosez Home Page Dr. S. D. Mahanti Home Page Dr. M. G. Kanatzidis Home Page Dr. Radu Dobrin Home Page back to top of page
Address:
Development of a new B1WC hybrid exchange-correlation functional which can simultaneously predict the structural (lattice constant, tetragonality c/a and atomic distortions) and electronic ( band gap, screening length) properties of prototypical ferroelectric oxides since the available usual (LDA, GGA) and hybrid (B1, B3LYP) functionals are not able to predict simultaneously these properties. Study of the metal/ferroelectric tunneling junctions as their potential in the use of ferroelectric RAM. It is interesting to know if the asymmetry of the tunneling barrier introduced by the depolarization field can induce an asymmetry in the measured tunneling current. back to top of page
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Personal Dates: Born 1973 (Huedin, Cluj, ROMANIA).
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