Ferroelectric transition inYMnO3from first principles

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Intrinsic ferroelectric switching from first principles.

The existence of domain walls, which separate regions of different polarization, can influence the dielectric, piezoelectric, pyroelectric and electronic properties of ferroelectric materials. In particular, domain-wall motion is crucial for polarization switching, which is characterized by the hysteresis loop that is a signature feature of ferroelectric materials. Experimentally, the observed ...

متن کامل

First-principles modeling of strain in perovskite ferroelectric thin films

We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO3, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done. We also review similar studies in t...

متن کامل

Ferroelectric surface chemistry: First-principles study of the PbTiO3 surface

Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. Ferroelectric surfaces provide a promising method for modifying surface reactions via an external electric field, w...

متن کامل

Materials Design of Visible-Light Ferroelectric Photovoltaics from First Principles

Further improvement of the power conversion efficiencies of conventional perovskite ferroelectric oxides has been strongly impeded by their wide band gaps. Here, we use several band gap engineering strategies to design low band gap ferroelectric materials from first principles. We show that polarization rotation is useful for reducing the band gaps of strongly distorted perovskites. A variety o...

متن کامل

Vibration–rotation transition dipoles from first principles

The use of ab initio methods to calculate line positions and associated transition intensities for the infra-red spectrum of small molecules has recently become common. The first principles calculation of transition dipoles, upon which the intensity is based, relies on three distinct steps: the quantum chemical calculation of the dipole moment surface at a grid of geometries, the accurate repre...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Physical Review B

سال: 2005

ISSN: 1098-0121,1550-235X

DOI: 10.1103/physrevb.72.100103