相关论文: Nb Implanted BaO as a Support for Gold Single Atom…

Transition metals (TMs) implanted in oxides with rock-salt crystal structures (for example MgO and BaO) are assumed to substitute cations (Mg in case of MgO) from the lattice sites. We show that not all implanted TMs substitute cations but…

Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…

Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…

In this work, the electronic and optical properties of a Nitrogen (N) or a Boron (B) doped BeO monolayer are investigated in the framework of density functional theory. It is known that the band gap of a BeO monolayer is large leading to…

Successful doping of single-layer transition metal dichalcogenides (TMDs) remains a formidable barrier to their incorporation into a range of technologies. We use density functional theory to study doping of molybdenum and tungsten…

Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and…

Single ion implantation using focused ion beam systems enables high spatial resolution and maskless doping for rapid and scalable engineering of materials for quantum technologies, particularly qubits and colour centres in solid-state…

Transition metals implanted in single crystal MgO can precipitate out at grain boundaries or remain embedded in bulk. Using first-principles calculations based on density functional theory we have calculated the thermodynamic stability and…

Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…

Topological insulators are a new class of insulators with conducting surface state. Most of the topological insulators are chalcogenides, where a tiny amount of chalcogen vacancy destroys the predicted bulk insulating state and results in a…

Charge doping is an effective way to induce metal-insulate transition (MIT) in correlated materials for many important utilizations, which is however practically limited by problem of low stability. In this study, we have achieved…

We investigate the currently debated issue concerning whether transition metal substitutions dope carriers in iron based superconductors. From first-principles calculations of the configuration-averaged spectral function of BaFe$_2$As$_2$…

The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral density obtained using reduced density matrix functional…

The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…

Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…

Introducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley-Queisser limitation for solar cells. Here, we present a systematic study of…

Oxide semimetals exhibiting both nontrivial topological characteristics stand as exemplary parent compounds and multiple degrees of freedom, offering great promise for the realization of novel electronic states. In this study, we present…

Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…

We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…