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

The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO…

Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucidate how dopant adatoms deposited on Cu and Ag surfaces become…

Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…

Single crystals of Ba$_{1-x}$Na$_x$Fe$_2$As$_2$ with $x$ = 0, 0.25, 0.35, 0.4 were grown using a self-flux high temperature solution growth technique. The superconducting and normal state properties were studied by temperature dependent…

Gold nanoparticles (GNPs) constitute a breakthrough in modern chemistry. The recent success in the synthesis and total structure determination of the precise-composition GNPs provides exciting opportunities for fundamental studies and…

Polar metals are rare because free carriers in metals screen electrostatic potential and eliminate internal dipoles. Degenerate doped ferroelectrics may create an approximate polar metallic phase. We use first-principles calculations to…

Two-dimensional (2d) nano-electronics, plasmonics, and emergent phases require clean and local charge control, calling for layered, crystalline acceptors or donors. Our Raman, photovoltage, and electrical conductance measurements combined…

Pushing dopant concentrations beyond the solubility limit in semiconductors -- a process known as hyperdoping -- has been demonstrated as an effective strategy for inducing superconductivity in cubic-diamond Si and SiGe materials.…

This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…

The London penetration depth, $\lambda$, is directly related to the density, $n_{s}$, of the Cooper pairs ($\lambda^{2}\propto 1/n_{s}$) and its variation with temperature provides valuable insight into the pairing mechanism. Here we study…

Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4…

The percentage of substitutional doping of magnetic atoms (Mn) in group-IV-based dilute magnetic semiconductors (DMS) can be increased by co-doping with another conventional electronic dopant (e-dopant) [Zhu et al., Phys. Rev. Lett. 100,…

Stabilization of grain structure is important for nanocrystalline alloys, and grain boundary segregation is a common approach to restrict coarsening. Doping can alter grain boundary structure, with high temperature states such as amorphous…

This paper reviews and summarizes the recent first-principles theoretical studies of the structural stability, electronic structure, optical and magnetic properties of nonmetal-doped TiO$_2$. The first section presents a comparison study of…

Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…

We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof…

We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…

Co-doping of Ce-doped LaBr$_3$ with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism that rationalizes of this enhancement that on the basis of…

The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…

We applied the generalized Bloch theorem to verify the ground state (most stable state) in monolayer metal diiodides 1T-XI$_{2}$ (X: Fe, Co, and Ni), a family of metal dihalides, using the first-principles calculations. The ground state,…