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Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…
In this work, a systematic ab initio study of the influence of doping on electronic structure and local magnetic moments of ferromagnetic MnAs has been carried out. The majority of the considered substitution elements, potentially suitable…
We found that magnetic ground state of one-dimensional atomic chains of carbon-transition metal compounds exhibit half-metallic properties. They are semiconductors for one spin-direction, but show metallic properties for the opposite…
Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
Some doped semiconductors have recently been shown to display superconductivity or weak ferromagnetism. Here we investigate the electronic structure and conditions for magnetism in a supercells of cubic XW_{26}O_{81}, where X=Nb,V and Re.…
We analyse the effects of doping Holmium impurities into the full-Heusler ferromagnetic alloy Co$_2$MnSi. Experimental results, as well as theoretical calculations within Density Functional Theory in the "Local Density Approximation plus…
Comparison of recent experimental STM data with single-impurity and many-impurity Bogoliubov-de Gennes calculations strongly suggests that random out-of-plane dopant atoms in cuprates modulate the pair interaction locally. This type of…
Control of magnetic states by external factors has garnered a mainstream status in spintronic research for designing low power consumption and fast-response information storage and processing devices. Previously, magnetic-cation…
We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. Some special magnetic properties resulting from the…
The electronic and magnetic properties of TiO$_2$, TiO$_{1.75}$, TiO$_{1.75}$N$_{0.25}$, and TiO$_{1.75}$F$_{0.25}$ compounds have been studied by using \emph{ab initio} electronic structure calculations. TiO$_2$ is found to evolve from a…
The magnetic properties of carbon materials are at present the focus of an intense research effort in physics, chemistry and materials science due to their potential applications in spintronics and quantum computations. Although the…
The potential applications of dilute magnetic oxides (DMOs) in magneto-optic and spintronic devices have attracted significant attention, although understanding their magnetic behavior is complex due to intricate interactions of intrinsic…
Recent advances in nanoscience have raised interest in the minimum bit size required for classical information storage, i.e. for bistability with suppressed quantum tunnelling and energy barriers that exceed ambient temperatures. In the…
We investigate the effect of lattice disorder and local correlation effects in finite and periodic silicene structures caused by carbon doping using first-principles calculations. For both finite and periodic silicene structures, the…
Within the kinetic energy driven superconducting mechanism, the magnetic nature of cuprate superconductors is discussed. It is shown that the superconducting state is controlled by both charge carrier gap function and quasiparticle coherent…
The temperature dependent thermoelectric power (TEP) of boron and nitrogen doped multi-walled carbon nanotube mats has been measured showing that such dopants can be used to modify the majority conduction from p-type to n-type. The TEP of…
The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds,…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…