Density functional simulation of the BaZrO3 (011) surface structure

نویسنده

  • Boris Merinov
چکیده

The atomic structure and charge redistribution of different terminations of BaZrO3 011 surfaces have been studied using density functional simulations. We found that the O-terminated 011 flat surface had the smallest cleavage energy among 011 surfaces, but this value was still twice as large as for the formation of a pair of complimentary 001 surfaces. The density functional calculations allowed us to estimate the excess surface Gibb’s free energy and to compare stability of different 011 surfaces as a function of chemical environment. In addition, we compared stability of BaZrO3 011 surfaces with respect to BaZrO3 001 surfaces. Within boundaries, where BaZrO3 does not decompose, only the Baand O-terminated 011 surfaces appeared to be stable. However, if 001 surfaces are also taken into consideration, the BaO-terminated 001 surface is the only stable surface among all considered 001 and 011 surfaces.

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

The Effect of Symmetry Lowering on the Dielectric Response of BaZrO3

We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO3 perovskite. A previous study [Arkbarzadeh et al. Phys. Rev. B 72, 205104 (2005)] reported a disagreement between experimental and theoretical low temperature dielectric constant ǫ for the high symmetry BaZrO3 structure. We show that a fully relaxed 40-atom BaZrO3 structure exhibits O6...

متن کامل

Effect of symmetry lowering on the dielectric response of BaZrO3

We use first-principles density functional theory calculations to investigate the dielectric response of BaZrO3 perovskite. A previous study Akbarzadeh et al., Phys. Rev. B 72, 205104 2005 reported a disagreement between experimental and theoretical low temperature dielectric constant for the high symmetry BaZrO3 structure. We show that a fully relaxed 40 atom BaZrO3 structure exhibits O6 octah...

متن کامل

Theoretical Calculation of Electrical and Optical Properties of BaZrO3

In this project electrical and optical properties of BaZrO3 have been accomplished through the full-potential linear augmented plane wave (FP-LAPW) by applying Wein2k software. In this study band structure, density of state, gap energy, refractive index and optical conduction have been studied. The results of calculations show that BaZrO3 is an insulator with an indirect gap in which 3.2 ev and...

متن کامل

THE DENSITY PROFILES OF A LENNARD -JONES FLUID CONFINED TO A SLIT

The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...

متن کامل

Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...

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

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

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2007