Related papers: Ab initio study of bilateral doping within the MoS…
We report the effect of carbon doping in Ti-stabilized nonstoichiometric molybdenum diboride (Mo$_{0.96}$Ti$_{0.04}$)$_{0.8}$B$_{2}$, which exhibits bulk superconductivity below $T_{\rm c}$ = 7.0 K. It is found that…
$RE$NiO$_3$ is a negative charge transfer energy system and exhibits a temperature-driven metal-insulator transition (MIT), which is also accompanied by a bond disproportionation (BD) transition. In order to explore how hole doping affects…
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…
In this paper, a comprehensive study of the effects of Ni-doping on structural, electrical, thermal and magnetic properties of the NbB2 is presented. Low amounts (\leq 10 %) of Ni substitution on Nb sites cause structural distortions and…
The effects of doping on the electronic evolution of the Mott insulating state have been extensively studied in efforts to understand mechanisms of emergent quantum phases of materials. The study of these effects becomes ever more…
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound…
While n-type semiconductor behavior appears to be more common in as-prepared two-dimensional (2D) transition metal dichalcogenides (TMDCs), substitutional doping with acceptor atoms is typically required to tune the conductivity to p-type…
The Co-intercalated NbS$_2$ (Co$_{1/3}$NbS$_2$) compound exhibits large anomalous Hall conductance, likely due to the non-coplanar magnetic ordering of Co spins. In this work, we study the relation between this novel magnetism and the…
A study of an impurity driven phase-transition into a magnetically ordered state in the spin-liquid Haldane chain compound PbNi2V2O8 is presented. Both, macroscopic magnetization as well as 51V nuclear magnetic resonance (NMR) measurements…
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…
Ab initio calculations and angle-resolved photoemission experiments show that the bulk and surface electronic structure of Weyl semimetal candidate MoTe$_2$ changes significantly by tuning the chemical potential by less than 0.4 eV.…
By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3.…
We demonstrate that Mn-doping in the layered sulfides Bi_4O_4S_3 leads to stable Bi_4-x Mn_x O_4 S_3 compounds that exhibit both long-range ferromagnetism and enhanced superconductivity for 0.075 < = x < = 0.15, with a possible record…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…
We carried out a comparative study of the in-plane resistivity and optical spectrum of doped BaFe2As2 and investigated the doping evolution of the charge dynamics. For BaFe2As2, charge dynamics is incoherent at high temperatures. Electron…
Dopability in semiconductors plays a crucial role in device performance. Using the first-principles density-functional theory calculations, we investigate systematically the doping properties of layered MX2 (M= Mo, W; X=S, Te) by replacing…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
We focused on elastic properties of B- and N-doped graphene in wide range of concentrations up to 20%. The Young's, bulk and shear moduli and Poisson's ratio have been calculated by means of the density functional theory for a…
In this paper, structural and electronic properties and stability of (10, 0) born nitride nanotube (BNNT) are considered within density functional theory by doping group IV elements of the periodic table. The HOMO-LUMO gap has been strongly…
Achieving tunability of two dimensional (2D) transition metal dichalcogenides (TMDs) functions calls for the introduction of hybrid 2D materials by means of localized interactions with zero dimensional (0D) materials. A metal-semiconductor…