First-principles energy band calculation of Pr-doped ZrSiO<sub>4</sub>
نویسندگان
چکیده
The electronic structure of Pr-doped ZrSiO4 is calculated using modified Becke–Johnson potential plus on-site Coulomb interaction (MBJ + U). minimum energy gap the MBJ method 5.8 eV, which close to experimental value. When a Pr atom replaced one Zr atoms, strongly localized 4f states appear in forbidden ZrSiO4. By considering addition potential, empty about 2 eV above valence band maximum Compared with generalized gradient approximation (GGA), MBJ, and GGA U approaches, better describes position for Pr-yellow pigment.
منابع مشابه
First-principles total-energy calculation of gallium nitride.
Gallium nitride (GaN) is a tetrahedrally coordinated III-V compound semiconductor which has the hexagonal wurtzite structure with a wide band gap of 3.5 eV at 300 K. It is reported that a simple-metal-insulator-n-typeGaN diode produces blue electroluminescence. ' For this reason it has been studied as a material suitable for an effective optoelectronic device such as laser and light emitting di...
متن کاملUnfolding first-principles band structures.
A general method is presented to unfold band structures of first-principles supercell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The resulting unfolded band structures contain additional rich information from the Kohn-Sham orbitals, and absorb the structure factor that makes them ideal for ...
متن کاملFirst-Principles Calculation of Transport Coefficients
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth’s core conditions, whic...
متن کاملFirst-principles calculation of local atomic polarizabilities.
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential. The localized atomic polarizabilities are then used to calculate induction energies that are ...
متن کاملOn Parallel Calculation of Energy Band Structure
Abst rac t : We propose a parallel method for calculating the energy band structure. Our method can be easily implemented and does not require high speed of communication between the processors. In practical application our method allows for linear increase of the speed of calculations with the number of processors. We also analyse the optimization algorithms for energy band structure. We concl...
متن کاملذخیره 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 the Ceramic Society of Japan
سال: 2021
ISSN: ['1882-0743', '1348-6535']
DOI: https://doi.org/10.2109/jcersj2.21125