Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic 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

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.

An ab initio quantum-mechanical theoretical framework is presented to compute the thermal properties of molecular crystals. The present strategy combines dispersion-corrected density-functional-theory (DFT-D), harmonic phonon dispersion, quasi-harmonic approximation to the lattice dynamics for thermal expansion and thermodynamic functions, and quasi-static approximation for anisotropic thermo-e...

متن کامل

Ab initio calculations of thermal radiative properties: The semiconductor GaAs

Spectral reflectance of GaAs from infrared (IR) to ultra-violet (UV) bands is predicted using ab initio calculations. We first predict the spectral dielectric function. Two major mechanisms exist for different photon wavelength, namely, photon–electron coupling in the UV to near-IR region and photon–phonon coupling in the far-IR region. For the near-IR to UV band, the electronic band structure ...

متن کامل

Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated from the computation of stress generated by small strains. The elastic constants were used to estimate the moduli and seismic wave velocities at t...

متن کامل

4He Thermophysical Properties: New Ab Initio Calculations

Since 2000, atomic physicists have reduced the uncertainty of the helium-helium "ab initio" potential; for example, from approximately 0.6 % to 0.1 % at 4 bohr, and from 0.8 % to 0.1 % at 5.6 bohr. These results led us to: (1) construct a new inter-atomic potential ϕ 07, (2) recalculate values of the second virial coefficient, the viscosity, and the thermal conductivity of (4)He from 1 K to 10,...

متن کامل

Multiband superconductivity in Pb, H under pressure and CaBeSi from ab initio calculations.

Superconductivity in Pb, H under extreme pressure and CaBeSi, in the framework of the density functional theory for superconductors, is discussed. A detailed analysis on how the electron-phonon and electron-electron interactions combine together to determine the superconducting gap and critical temperature of these systems is presented. Pb, H under pressure and CaBeSi are multigap superconducto...

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: Theoretical Chemistry Accounts

سال: 2016

ISSN: 1432-881X,1432-2234

DOI: 10.1007/s00214-015-1765-9