Related papers: First-principle study of the influence of hydroxya…
Magnesium (Mg) has mechanical properties similar to bone tissue, and Mg ions take part in the metabolism. This makes Mg of interest for biocompatible degradable body implants, provided that its high corrosion rate can be inhibited. Slightly…
By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
Hydroxyapatite (HAp) is the primary mineral component of various mineralized tissues in the human body, including bone and teeth, where it performs critical roles of structural support and load transmission. In the context of dental health,…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
It is well known, both theoretically and experimentally, that alloying MgH$_2$ with transition elements can significantly improve the thermodynamic and kinetic properties for H$_2$ desorption, as well as the H$_2$ intake by Mg bulk. Here we…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material e.g. in photo-catalysis),…
The effect of Mg codoping and its deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metalorganic vapor phase epitaxy is investigated. Both homogeneously- and digitally-Mg codoped samples are considered and contrasted to the…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
The effect of Mg $\delta$-doping on the structural, electrical and optical properties of GaN grown $\textsl{via}$ metalorganic vapor phase epitaxy has been studied using transmission electron microscopy, secondary ion mass spectroscopy,…
A comprehensive first-principles study of the energetics, electronic and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is…
The adsorption of hydrogen on the polar Zn-ended ZnO(0001) surface has been investigated by density functional {\it ab-initio} calculations. An on top H(1x1) ordered overlayer with genuine H-Zn chemical bonds is shown to be energetically…
This study combines surface-sensitive photoemission experiments with density functional theory (DFT) to give a microscopic description of H adsorption-induced modifications of the ZnO(10${\overline{1}}$0) surface electronic structure. We…
We report on a theoretical study of the electronic, optical and magneto-optical properties of digital ferromagnetic hetero-structures based on $Mn$ $\delta$--doped $GaAs$. We consider different structures corresponding to $Mn$ contents…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…