scholarly journals Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay

2017 ◽  
Vol 12 (1) ◽  
Author(s):  
Liangjie Fu ◽  
Huaming Yang
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Metal Doped

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

Investigation of magnetic and electronic properties of transition metal doped Sc2CT2(T = O, OH or F) using a first principles study

2016 ◽  
Vol 18 (18) ◽  
pp. 12914-12919 ◽  
Author(s):  
Jianhui Yang ◽  
Xuepiao Luo ◽  
Shaozheng Zhang ◽  
Liang Chen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
Two Dimensional ◽  
Spin Electronics ◽  
First Principles Study ◽  
Two Dimensional Materials ◽  
Metal Doped ◽  
Mn Doped

Cr- and Mn-doped Sc2CT2(T = OH, O, or F) systems are magnetic, which are promising two-dimensional materials in spin electronics applications.

scholarly journals Structure, stability, and electronic properties of singly and doubly transition metal doped boron clusters B14M

2019 ◽  
Vol 128 (1B) ◽  
pp. 49
Author(s):  
My-phuong Pham-ho ◽  
My-Phuong Pham-Ho ◽  
Tam Minh Nguyen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Binding Energies ◽  
Structure Stability ◽  
Density Of State ◽  
Boron Clusters ◽  
Double Ring ◽  
Equilibrium Structures ◽  
Energy Equilibrium ◽  
Metal Doped

<p>An examination of the first-row transition metal doped boron clusters, B<sub>14</sub>M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B<sub>14</sub> to endohedrally doped double ring tubular when M goes from Sc to Cu. The B<sub>14</sub>Ti and B<sub>14</sub>Fe turn out to be remarkable species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state (DOS).</p><p> </p>

Crystal structures and electronic properties in 3d transition metal doped SrRuO3

2019 ◽  
Vol 48 (14) ◽  
pp. 4730-4741 ◽  
Author(s):  
Ilyas Qasim ◽  
Peter E. R. Blanchard ◽  
Kevin S. Knight ◽  
Jimmy Ting ◽  
Brendan J. Kennedy
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Transition Metal ◽  
Neutron Diffraction ◽  
Electronic Properties ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
X Ray ◽  
Metal Doped

The synthesis of polycrystalline samples of B-site doped SrRu1−xMxO3 with x ≤ 0.2 by solid state methods is described for a number of dopants (M = Mg, Mn, Fe, Co, Ni, Cu, or Zn) and the structures of these established using Synchrotron X-ray powder diffraction, and for SrRu0.8Cu0.2O3 high resolution neutron diffraction.

scholarly journals Structural and electronic properties of LiMnO2 doped with transition metals: A first-principles study

2021 ◽  
Vol 2145 (1) ◽  
pp. 012035
Author(s):  
Nontawat Chaiyaocha ◽  
Worasak Sukkabot
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Electronic Properties ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Diffusion Channel ◽  
Volumetric Expansion ◽  
Structural And Electronic Properties ◽  
Metal Doped ◽  
D Orbitals

Abstract A spin density functional calculations of structural and electronic properties of LiMnO2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO2 cathode materials to improve the performance of lithium batteries.

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