Formation enthalpies by mixing GGA and GGA + U calculations
نویسندگان
چکیده
منابع مشابه
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
Despite the great success that theoretical approaches based on density functional theory have in describing properties of solid compounds, accurate predictions of the enthalpies of formation ( Hf ) of insulating and semiconducting solids still remain a challenge. This is mainly due to incomplete error cancellation when computing the total energy differences between the compound total energy and...
متن کاملTemperature-concentration phase diagram of P2-NaxCoO2 from first-principles calculations
Temperature-concentration phase diagrams for NaxCoO2 "0.5!x!1! are obtained by combining density functional theory "DFT! in the generalized gradient approximation "GGA! and in the GGA with Hubbard U correction "GGA+U! with the cluster expansion and Monte Carlo simulation technique. In the GGA, holes are delocalized over the Co layer, while in GGA+U the charges on the Co layer completely localiz...
متن کاملخواص ساختاری و الکترونی بلور سریم حاصل از محاسباتLDA+U
In this work structural, electronic and magnetic properties of alpha and gamma phases of cerium crystal have been calculated by means of the LDA and LDA+U methods. The equilibrium volume and magnetic moment obtained from the GGA approximation in agreement with the experiment are equal to 27.64 Å3 and 0.00018 µB, respectively. This agreement shows that the 4f electrons in alpha phase are itiner...
متن کاملMagnetism in Sc-doped ZnO with zinc vacancies: A hybrid density functional and GGA + U approaches
We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd–Scuseria–Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic...
متن کاملAb-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds
Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...
متن کامل