Proceedings ArticleDOI
Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure
V. P. Saleel Ahammad Saleel,D. Chitra,K. Veluraja,R. D. Eithiraj +3 more
- Vol. 1942, Iss: 1, pp 090006
TLDR
In this article, the authors presented a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set and used generalized gradient approximation (GGA) and local density approximation (LDA) for exchange and correlation.Abstract:
Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.read more
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
On the elastic properties of lithium, sodium and potassium oxide - an ab initio study
TL;DR: The binding energy, equilibrium lattice parameter, elastic constants and central zone phonon frequencies of Li2O, Na2O and K2O have been calculated at an ab initio level with CRYSTAL, a Hartree-Fock linear combination of atomic orbitals (LCAO) program for periodic compounds.
Journal ArticleDOI
The selective epoxidation of ethylene catalyzed by Ag(111): A comparison with Ag(110)
TL;DR: In this article, the kinetics of selective ethylene oxidation catalyzed by a clean Ag(111) surface have been measured at medium pressures, using an apparatus that allows rapid transfer of the catalyst from the reactor into ultrahigh vacuum, the surface condition immediately (<17 s) after steady-state reaction was analyzed by AES, LEED, XPS, and TDS.