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RISFirst-principles study of the superconductivity in MgB2 bulk and in its bilayer thin film based on electron–phonon coupling
In this paper, phonon-mediated superconductivity has been investigated in MgB2 bulk structure and bilayer thin film by using first-principles calculations. The electronic band structure, total and partial density of states (DOS and PDOS), phonon...
Semimetal behavior of bilayer stanene
Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article ...
First-principle calculations of the cohesive energy and the electronic properties of PbTiO3
The cohesive energy and electronic properties of PbTiO3 have been studied using the full-potential-linearized augmented-plane wave
method (FP-LAPW). The calculations have been made within the framework of density ...
Effect of substituted IIIB transition metals on electronic properties of indium oxide by first-principles calculations
Abstract
The effect of IIIB transition metals on the electronic properties of Indium Oxide (In2O3) has been studied, using first-principles calculations method based on the density functional theory (DFT), with generalized gradient...