Journal ArticleDOI
Barium titanate ground- and excited-state properties from first-principles calculations
TLDR
In this article, a comprehensive theoretical investigation of paraelectric (cubic) and ferroelectric (tetragonal) BaTiO${}_{3}$ is presented, where the atomic and electronic structure, piezoelectric tensor, Debye temperature, zone center phonon frequencies, and optical absorption are calculated for both phases from first principles.Abstract:
We present a comprehensive theoretical investigation of paraelectric (cubic) and ferroelectric (tetragonal) BaTiO${}_{3}$. The atomic and electronic structure, piezoelectric tensor, Debye temperature, zone center phonon frequencies, and optical absorption are calculated for both phases from first principles. The structural and vibrational properties predicted from density functional theory are in good agreement with experiment and earlier theoretical work. The electronic structure and optical response are found to be very sensitive to quasiparticle and electron-hole attraction effects, which are accounted for by using the GW approach and by solving the Bethe-Salpeter equation, respectively. Electronic self-energy effects are found to open the band gap substantially, to 3.7 and 3.9 eV for the cubic and tetragonal phases, respectively. In contrast to earlier calculations, good agreement with the measured optical data is achieved. The ab initiothermodynamics predicts that the ferroelectric ordering will disappear at 419 K. It is shown that the phase transition is driven by the vibrational entropy of a variety of modes.read more
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Ferroelectrics: A pathway to switchable surface chemistry and catalysis
TL;DR: Ferroelectrics are a class of materials with a switchable electrical polarization that can affect surface stoichiometry and electronic structure and thus adsorption energies and modes; e.g., molecular versus dissociative as mentioned in this paper.
Journal ArticleDOI
Ab initio hybrid DFT calculations of BaTiO3, PbTiO3, SrZrO3 and PbZrO3 (111) surfaces
TL;DR: In this paper, the surface relaxation of polar BaTiO 3, PbTiO3, PbZrO 3, SrZr O 3 and Pb ZrO3 (111) surface terminations has been calculated by means of the hybrid B3LYP approach.
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First‐principles calculations on the four phases of BaTiO3
TL;DR: The comparative phonon symmetry analysis in BaTiO3 four phases has been made basing on the site symmetry and irreducible representation indexes for the first time.
Journal ArticleDOI
Polarization-driven catalysis via ferroelectric oxide surfaces
TL;DR: How using ferroelectrics under cyclically changing polarization conditions can help overcome some of the fundamental challenges facing the catalysis community such as the limitations imposed by the Sabatier principle and scaling relations is discussed.
Journal ArticleDOI
BaTiO3: Energy, geometrical and electronic structure, relationship between optical constant and density from first-principles calculations
TL;DR: In this article, the structural, electronic and optical properties of eight known BaTiO 3 phases (Pm 3 ¯ m, Amm 2, C 222 1, Pmm 2, P 4 mm, P 6 3 / mmc and R 3 m) were determined using first-principles density-functional theory calculations.
References
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Nanoelectronics and Information Technology
TL;DR: This outstanding textbook provides an introduction to electronic materials and device concepts for the major areas of current and future information technology, primarily aimed at graduate students of physics, electrical engineering and information technology as well as material science.
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Nanoelectronics and Information Technology: Advanced Electronic Materials and Novel Devices
TL;DR: In this paper, the authors provide an introduction to electronic materials and device concepts for the major areas of current and future information technology, the value of this book lies in its focus on the underlying principles.