Manipulation of Electronic and Magnetic Properties of 3d Transition Metal (Cr, Mn, Fe) Hexamers on Graphene with Vacancy Defects: Insights from First-Principles Theory

2019 ◽  
Vol 124 (7) ◽  
pp. 4270-4278 ◽  
Author(s):  
Xin Chen ◽  
Yuhang Liu ◽  
Biplab Sanyal
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties

Electronic and magnetic properties of honeycomb transition metal monolayers: first-principles insights

2014 ◽  
Vol 16 (26) ◽  
pp. 13383-13389 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Baibiao Huang
Keyword(s):  
Field Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Mean Field Theory ◽  
Mean Field ◽  
Electronic And Magnetic Properties ◽  
Dirac Systems

The electronic and magnetic properties of d-electron-based Dirac systems are studied by combining first-principles with mean field theory and Monte Carlo approaches.

Structural, electronic and magnetic properties of S sites vacancy defects graphene/MoS2 van der Waals heterostructures: First-principles study

2021 ◽  
pp. 2150009
Author(s):  
Hari Krishna Neupane ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Dominant Role ◽  
Van Der Waals ◽  
Schottky Contact ◽  
Unequal Distribution ◽  
Vacancy Defects ◽  
Electronic And Magnetic Properties

In this work, we investigated the geometrical structures, electronic and magnetic properties of S sites vacancy defects in heterostructure graphene/molybdenum disulphide ((HS)G/MoS[Formula: see text] material by performing first-principles calculations based on spin polarized Density Functional Theory (DFT) method within van der Waals (vdW) corrections (DFT-D2) approach. All the structures are optimized and relaxed by BFGS method using computational tool Quantum ESPRESSO (QE) package. We found that both (HS)G/MoS2 and S sites vacancy defects in (HS)G/MoS2 (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] are stable materials, and atoms in defects structures are more compact than in pristine (HS)G/MoS2 structure. From band structure calculations, we found that (HS)G/MoS2, (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] materials have [Formula: see text]-type Schottky contact. The Dirac cone is formed in conduction band of the materials mentioned above. The barrier height of Dirac cones from Fermi energy level of (HS)G/MoS2, (D1S–(HS)G/MoS2, U1S–(HS)G/MoS2, 2S–(HS)G/MoS2 and 3S–(HS)G/MoS[Formula: see text] materials have values 0.56[Formula: see text]eV, 0.62[Formula: see text]eV, 0.62[Formula: see text]eV, 0.64[Formula: see text]eV and 0.65[Formula: see text]eV, respectively, which means they have metallic properties. To study the magnetic properties of materials, we have carried out DoS and PDoS calculations. We found that (HS)G/MoS2, D1S–(HS)G/MoS2 and U1S–(HS)G/MoS2 materials have non-magnetic properties, and 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials have magnetic properties. Therefore, the non-magnetic (HS)G/MoS2 changes to magnetic 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials due to 2S and 3S atoms vacancy defects, respectively, in (HS)G/MoS2 material. Magnetic moment obtained in 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials due to the unequal distribution of up and down spin states of electrons in 2s and 2p orbitals of C atoms; 4p, 4d and 5s orbitals of Mo atoms; and 3s and 3p orbitals of S atoms in structures. Magnetic moment of 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials is −0.11[Formula: see text][Formula: see text]/cell and [Formula: see text]/cell, respectively, and spins of 2p orbital of C atoms, 3p orbital of S atoms and 4d orbital of Mo atoms have dominant role to create magnetism in 2S–(HS)G/MoS2 and 3S–(HS)G/MoS2 materials.

Electronic and magnetic properties of 4d series transition metal substituted graphene: A first-principles study

Carbon ◽  
2017 ◽  
Vol 120 ◽  
pp. 265-273 ◽  
Author(s):  
Minglei Sun ◽  
Qingqiang Ren ◽  
Yiming Zhao ◽  
Jyh-Pin Chou ◽  
Jin Yu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Electronic And Magnetic Properties ◽  
First Principles Study

First-principles investigations of transition-metal doped bilayer WS2

2016 ◽  
Vol 18 (15) ◽  
pp. 10152-10157 ◽  
Author(s):  
Yi Yang ◽  
Xiao-Li Fan ◽  
Rui Pan ◽  
Wen-Jun Guo
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Metal Doped

The structural, electronic and magnetic properties of the AA and AB configurations of bilayer WS2 with a TM (Mn, Fe, Co, Ni) doped in the interlayer position were studied by performing first-principles calculations.

Modulation of electronic and magnetic properties of edge hydrogenated armchair phosphorene nanoribbons by transition metal adsorption

2018 ◽  
Vol 20 (18) ◽  
pp. 12916-12922 ◽  
Author(s):  
Yong-Chao Rao ◽  
Peng Zhang ◽  
Shun-Fang Li ◽  
Xiang-Mei Duan ◽  
Su-Huai Wei
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Systematic Investigation ◽  
Metal Adsorption ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

Based on first-principles calculations, we present a systematic investigation of the electronic and magnetic properties of armchair phosphorene nanoribbons (APNRs) functionalized by 3d transition metal (TM) atoms.

scholarly journals MoS2/MX2 heterobilayers: bandgap engineering via tensile strain or external electrical field

Nanoscale ◽  
2014 ◽  
Vol 6 (5) ◽  
pp. 2879-2886 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lei Li ◽  
Jun Dai ◽  
Lu Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Tensile Strain ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Bandgap Engineering ◽  
Electrical Field ◽  
Electronic And Magnetic Properties ◽  
External Electrical Field

We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se).

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