Electronic Structure and Ground State Properties of A4[Ag4O4] (A=Na, K and Rb): A First-Principles Study

Rajagopalan Umamaheswari; M. Yogeswari; G. Kalpana

doi:10.4028/www.scientific.net/AMR.665.43

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 665Electronic Structure and Ground State Properties...

Electronic Structure and Ground State Properties of A₄[Ag₄O₄] (A=Na, K and Rb): A First-Principles Study

Abstract:

The first-principles calculation within density functional theory is used to study in detail the electronic structure and ground state properties of alkali-metal oxoargenates A₄[Ag₄O₄] (A= Na, K and Rb). The total energies calculated within the atomic sphere approximation (ASA) were used to determine the ground state properties such as equilibrium lattice parameter, c/a ratio, bulk modulus and cohesive energy. The theoretically calculated equilibrium lattice constants values are in well agreement with the available experimental values. The electronic band structures, total and partial density of states are calculated. The result of electronic band structure shows that the KAgO and RbAgO are direct band gap semiconductors with their gap lying between the Γ-Γ points, whereas NaAgO is found to be an indirect band gap semiconductor with its gap lying between Z-Γ points.