scholarly journals Electronic and magnetic properties of a black phosphorene/Tl2S heterostructure with transition metal atom intercalation: a first-principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (34) ◽  
pp. 19418-19428
Author(s):  
Yusheng Wang ◽  
Xiaoyan Song ◽  
Nahong Song ◽  
Tianjie Zhang ◽  
Xiaohui Yang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Black Phosphorene

Using density functional theory calculations, the structural, electronic and magnetic properties of a black phosphorene/Tl2S heterostructure (BP/Tl2S) and the BP/Tl2S intercalated with transition metal atoms (TMs) have been detailed investigated.

The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

2021 ◽  
Vol 23 (1) ◽  
pp. 506-513
Author(s):  
Fei Liu ◽  
Yujie Liao ◽  
Yanbing Wu ◽  
Zongyu Huang ◽  
Huating Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Atoms ◽  
Transition Metal Atoms

We performed density functional theory calculations to investigate the electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition-metal (TM) atoms, including V, Cr, Mn, Fe, Co, and Ni atoms.

scholarly journals Magnetism in Au-Supported Planar Silicene

Nanomaterials ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 2568
Author(s):  
Mariusz Krawiec ◽  
Agnieszka Stępniak-Dybala ◽  
Andrzej Bobyk ◽  
Ryszard Zdyb
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Magnetic Ground State ◽  
Functional Theory ◽  
Antiferromagnetic Ordering ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Ferromagnetic Structure

The adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene have been studied by means of first-principles density functional theory calculations. The structural, energetic and magnetic properties have been analyzed. Both dopants favor the same atomic configurations with rather strong binding energies and noticeable charge transfer. The adsorption of Fe and Co atoms do not alter the magnetic properties of Au-supported planar silicene, unless a full layer of adsorbate is completed. In the case of substituted system only Fe is able to produce magnetic ground state. The Fe-doped Au-supported planar silicene is a ferromagnetic structure with local antiferromagnetic ordering. The present study is the very first and promising attempt towards ferromagnetic epitaxial planar silicene and points to the importance of the substrate in structural and magnetic properties of silicene.

scholarly journals Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study

2017 ◽  
Vol 19 (3) ◽  
pp. 1945-1952 ◽  
Author(s):  
Masahiko Matsubara ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Group V ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
P Type

We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the HSE06 hybrid functional.

Density functional theory calculations on transition metal atoms adsorbed on graphene monolayers

2017 ◽  
Vol 421 ◽  
pp. 252-259 ◽  
Author(s):  
Nicholas Dimakis ◽  
Fernando Antonio Flor ◽  
Andres Salgado ◽  
Kolade Adjibi ◽  
Sarah Vargas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

First-Principles Analysis on Interaction between Dopant (Ga, Sb) and Contamination Metal Atoms in Ge Crystals

2013 ◽  
Vol 205-206 ◽  
pp. 417-421
Author(s):  
Tatsunori Yamato ◽  
Koji Sueoka ◽  
Takahiro Maeta
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Binding Energies ◽  
Functional Theory ◽  
Substitutional Site ◽  
Metal Impurities ◽  
Metal Atoms ◽  
Total Energies ◽  
Group 3

The lowest energetic configurations of metal impurities in 4throw (Sc - Zn), 5throw (Y - Cd) and 6throw (Hf - Hg) elements in Ge crystals were determined with density functional theory calculations. It was found that the substitutional site is the lowest energetic configuration for most of the calculated metals in Ge. The most stable configurations of dopant (Ga, Sb) - metal complexes in Ge crystals were also investigated. Following results were obtained. (1) For Ga dopant, 1st neighbor T-site is the most stable for metals in group 3 to 7 elements while substitutional site next to Ga atom is the most stable for metals in group 8 to 12 elements. (2) For Sb dopant, substitutional site next to Sb atom is the most stable for all calculated metals. Binding energies of the interstitial metalMiwith the substitutional dopantDswere obtained by the calculated total energies. The calculated results for Ge were compared with those for Si.

Metal Dichalcogenide Nanomeshes: Structural, Electronic and Magnetic Properties

2021 ◽  
Author(s):  
Mohamed Helal ◽  
H. M. El-Sayed ◽  
Ahmed A Maarouf ◽  
Mohamed Fadlallah
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Structural Stability ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Dichalcogenides

Motivated by the successful preparation of two-dimensional transition metal dichalcogenides (2D- TMDs) nanomeshes in the last three years, we use density functional theory (DFT) to study the structural stability, mechanical,...

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