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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…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
Transition-metal (TM) atom-functionalized nanomaterials are promising candidates for hydrogen storage due to their ability to adsorb multiple hydrogen molecules through Kubas interactions. However, achieving efficient hydrogen desorption at…
TiFe alloys are attractive compounds for solid-state stationary hydrogen storage. They can absorb hydrogen gas reversibly at near ambient temperatures and practical pressures with high volumetric capacities surpassing that of cryogenically…
Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusion channels are identified. The channels are characterized by…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…
We show that when TiO$_2$ anatase (001) is exposed to hydrogen plasma that the pristine surface termination becomes unfavorable to another, slightly modified, surface. On this modified surface the topmost TiO$_2$ layer is intact but out of…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
The performance of advanced magnetic tunnel junctions build of ferromagnetic (FM) electrodes and MgO as insulating barrier depends decisively on the properties of the FM/insulator interface. Here, we investigate interface formation between…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
Revealing statistics of H-defect interactions provides insights into significant ductility loss due to the particular strain partitioning in H-charged structural alloys. Experimental investigation of these interactions is extremely…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
The surface conductivity of hydrogen-terminated diamond is a topic of great interest from both scientific and technological perspectives. This is primarily due to the fact that the conductivity is exceptionally high without the need for…
The minimum energy paths for the migration of interstitial Mg in wurtzite GaN are studied through density functional calculations. The study also comprises Li, Na, and Be dopants to examine the dependence on size and charge of the dopant…
Surface effect of low-surface-tension contaminants accumulating at the evaporation surface can easily induce membrane wetting in the application of membrane distillation, especially in hypersaline scenarios. In this work, we propose a novel…