相关论文: Effect of electron and hole doping on the structur…

Here we study the effect of electron doping the kagome superconductor CsV$_3$Sb$_5$. Single crystals and powders of CsV$_3$Sb$_{5-x}$Te$_x$ are synthesized and characterized via magnetic susceptibility, nuclear quadrupole resonance, and…

Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…

We report a globally reversible effect of electronic tuning on the magnetic phase diagram in CeCoIn_{5} driven by electron (Pt and Sn) and hole (Cd, Hg) doping. Consequently, we are able to extract the superconducting pair breaking…

We perform self-consistent Schr\"odinger-Poisson calculations with exchange and correlation corrections to determine the electron/hole gas in a radial hetero-junction formed in a modulation doped GaAs/AlGaAs core-multi-shell nanowire (CSNW)…

The effects of electron (Ir) and hole (Re) doping on the hybridization gap and antiferromagnetic order have been studied by magnetization, muon spin relaxation ($\mu^+$SR), and inelastic neutron scattering on the polycrystalline samples of…

Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron…

Co$_3$Sn$_2$S$_2$ has been established as a prototype of magnetic Weyl semimetal, exhibiting a ''giant'' anomalous Hall effect in its ferromagnetic phase. An attractive feature of this material is that Weyl points lie close to Fermi level,…

We study the effect of electron doping on the bonding character and stability of two-dimensional (2D) structures of elemental boron, called borophene, which is known to form many stable allotropes. Our {\em ab initio} calculations for the…

Effects of doping on morphology of iron carbide (cementite) nanowires have been explored by first principle electronic structure calculations. We examined the role of several realistic impurities (Si, Mn, V, P and S) in the formation…

We report a theoretical investigation of effects of Mn and Co substitution in the transition metal sites of the kagome-lattice ferromagnet, Fe3Sn2. Herein, hole- and electron-doping effects of Fe3Sn2 have been studied by density-functional…

We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…

Band structures of C60-polymers are studied changing conjugation conditions and the electron number. We use a Su-Schrieffer-Heeger type semiempirical model. In the neutral C60-polymer, electronic structures change among direct-gap insulator…

We have applied first-principles density-functional calculations to the study of the energetics, and the elastic and electronic properties of monatomic wires of Au, Cu, K, and Ca in linear and a planar-zigzag geometries. For Cu and Au…

Phase diagram of electron and hole-doped SrFe2As2 single crystals is investigated using Co and Mn substitution at the Fe-sites. We found that the spin-density-wave state is suppressed by both dopants, but the superconducting phase appears…

We present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab initio thermodynamics approach combined with some kinetic…

The magnetic Weyl semimetal Co$_3$Sn$_2$S$_2$ is extensively investigated due to its giant anomalous Hall effect (AHE).Recent studies demonstrate that the AHE can be effectively tuned by multi-electron Ni doping.To reveal the underlying…

The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…

Recently, new quantum features have been observed and studied in the area of nanostructured layers. Nanograting on the surface of the thin layer imposes additional boundary conditions on the electron wave function and induces G-doping or…

Dangling bond wires on Si(001) are prototypical one dimensional wires, which are expected to show polaronic and solitonic effects. We present electronic structure calculations, using the tight binding model, of solitons in dangling-bond…

We investigated the effect of electron and hole doping on the high-field low-temperature superconducting state in CeCoIn$_5$ by measuring specific heat of CeCo(In$_{\rm 1-x}$M$_{\rm x}$)$_5$ with M=Sn, Cd and Hg and $x$ up to 0.33% at…