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 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.

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

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,...

scholarly journals Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

2019 ◽  
Vol 33 (5) ◽  
pp. 1507-1512 ◽  
Author(s):  
A. Azouaoui ◽  
M. El Haoua ◽  
S. Salmi ◽  
A. El Grini ◽  
N. Benzakour ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Critical Temperatures ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

2008 ◽  
Vol 15 (05) ◽  
pp. 567-579 ◽  
Author(s):  
WEI FAN ◽  
XIN-GAO GONG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Direction Parallel ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory ◽  
Atomic Chains ◽  
Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS2 nanoribbons

2017 ◽  
Vol 19 (36) ◽  
pp. 24594-24604 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyu Zhou ◽  
Jiansheng Zhong ◽  
Xiaoyong Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Density Functional ◽  
Transition Metal Doping ◽  
Hydrogen Passivation ◽  
Metal Doping ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS2 nanoribbons (AMoS2NRs) with full hydrogen passivation have been investigated using density functional theory.

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