Ab-initio modeling of electromechanical coupling at Si surfaces

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

Ab Initio Modeling of Xanthate Adsorption on ZnS Surfaces

Modeling surface adsorption requires systems of hundreds of atoms. To model such systems at an ab initio level successfully, we need to avoid traditional quantum chemical methods. In the present work we have shown that density functional theory is a powerful modeling tool for large chemical systems especially in combinations with pseudopotentials This is validated by an initial study of ethyl a...

متن کامل

Ab initio modeling of CaTiO3 (110) polar surfaces

Jian-Min Zhang,1 Jie Cui,1 Ke-Wei Xu,2 Vincent Ji,3 and Zhen-Yong Man4 1College of Physics and Information Technology, Shaanxi Normal University, Xi’an 710062, Shaanxi, People’s Republic of China 2State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, Shaanxi, People’s Republic of China 3ICMMO/LEMHE UMR CNRS 8182, Université Paris-Sud 11, 91405 Orsay...

متن کامل

Ab initio study of BaTiO 3 surfaces

We have carried out first-principles total-energy calculations of ~001! surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated ~type I! and TiO2-terminated ~type II! surfaces are considered, and the atomic configurations have been fully relaxed. We found no deep-gap surface states for any of the surfaces, in agreement with previous theoretical studies. However, the gap is re...

متن کامل

Ab-initio study of SrTiO3 surfaces

We present rst-principles total-energy calculations of (001) surfaces of SrTiO 3. Both SrO-terminated and TiO 2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO 3 surfaces. The major diierences are in the details of the relaxed surface structures. Our calculations argue against the existence of a large ferroelectric relaxation in the surface ...

متن کامل

AB INITIO STUDY OF ELECTRIC TRANSPORT AND INTERLAYER EXCHANGE COUPLING IN Fe/Si/Fe SYSTEMS

We present a first principles study of the magnetoresistance (MR) perpendicular to the planes of atoms and the interlayer exchange coupling (IEC) in Fe/Si/Fe trilayers. In both cases the dependence on the number of spacer layers is investigated, whereby the spacer thickness ranges between 3 and 21 Å for the IEC and extends to 33 Å for the MR in order to obtain the asymptotic behavior. Additiona...

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: Journal of Applied Physics

سال: 2014

ISSN: 0021-8979,1089-7550

DOI: 10.1063/1.4893375