scholarly journals Magnetic and electronic properties of transition metal doped aluminium nitride: Haldane’s approach combined with ab initio results

AIP Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 035222
Author(s):  
Parvathy Harikumar ◽  
S. Mathi Jaya ◽  
Sharat Chandra
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Properties ◽  
Aluminium Nitride ◽  
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>

A type of novel Weyl semimetal candidate: layered transition metal monochalcogenides Mo2XY (X, Y = S, Se, Te, X ≠ Y)

Nanoscale ◽  
2020 ◽  
Vol 12 (7) ◽  
pp. 4602-4611 ◽  
Author(s):  
Lijun Meng ◽  
Yizhi Li ◽  
Jiafang Wu ◽  
LingLing Zhao ◽  
Jianxin Zhong
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Electronic Properties ◽  
Tight Binding ◽  
Weyl Semimetal ◽  
Tight Binding Method ◽  
Layered Transition Metal ◽  
Strain Modulation

Based on ab initio calculations and the Wannier-based tight-binding method, we studied the topological electronic properties and strain modulation of transition metal monochalcogenides (TMM) Mo2XY (X, Y = S, Se, Te, X ≠ Y).

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