Relative phase stability and lattice dynamics of NaNbO3from first-principles calculations

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

First-principles calculations of the phase stability of TiO2

First-principles calculations of the phase stability of TiO2 Joseph Muscat, Varghese Swamy, and Nicholas M. Harrison CSIRO Minerals, Box 312, Clayton South, Victoria 3169, Australia CRCT, Ecole Polytechnique de Montreal, C.P. 6079, succursale Centre-Ville, Montreal, Quebec H3C 3A7, Canada CCLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom and Department of Chemistry, Imp...

متن کامل

Automating First-Principles Phase Diagram Calculations

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory”, where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles is well established, its practical imp...

متن کامل

Lattice Dynamics of Metal-Organic Frameworks: Neutron Inelastic Scattering and First-Principles Calculations

By combining neutron inelastic scattering (NIS) and first-principles calculations, we have investigated the lattice dynamics of metal-organic framework-5 (MOF5). The structural stability of MOF5 was evaluated by calculating the three cubic elastic constants.We find that the shear modulus, c44=1.16 GPA, is unusually small, while two other moduli are relatively large (i.e., c11=29.42 GPa and c12=...

متن کامل

Phase stability and mechanical properties of tungsten borides from first principles calculations.

The phase stability and mechanical properties of tungsten borides W(2)B, WB, WB(2), W(2)B(5) and WB(4) were extensively studied by first-principles calculations within density functional theory. The thermodynamic and mechanical stabilities were examined. Our calculations on the enthalpy-pressure relationship and convex hulls have demonstrated that at zero pressure, the experimentally observed W...

متن کامل

First-principles calculations of lithium ordering and phase stability on LixNiO2

The phase diagram of LixNiO2 (0,x,1) is calculated using a combination of first-principles energy methods and Monte Carlo simulations. The energy dependence of the Li-vacancy configurational disorder is parametrized with a cluster expansion. At room temperature ordered LixNiO2 phases appear in the phase diagram at x51/4, 1/3, 2/5, 1/2, and 3/4. The predicted lithium-vacancy ordering at x51/4 an...

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: 2011

ISSN: 1098-0121,1550-235X

DOI: 10.1103/physrevb.84.134107