Transition metal atoms absorbed on MoS2/h-BN heterostructure: stable geometries, band structures and magnetic properties

2018 ◽  
Vol 20 (25) ◽  
pp. 17387-17392 ◽  
Author(s):  
Yanbing Wu ◽  
Zongyu Huang ◽  
Huating Liu ◽  
Chaoyu He ◽  
Lin Xue ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Structures ◽  
Metal Atoms ◽  
Transition Metal Atoms

We have studied the stable geometries, band structures and magnetic properties of transition-metal (V, Cr, Mn, Fe, Co and Ni) atoms absorbed on MoS2/h-BN heterostructure systems by first-principles calculations.

scholarly journals Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2339 ◽  
Author(s):  
Xiuwen Zhao ◽  
Bin Qiu ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Junfeng Ren ◽  
...  
Keyword(s):  
Transition Metal ◽  
Spin Polarization ◽  
First Principles ◽  
Magnetic Moments ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Theoretical Investigations ◽  
Densities Of States

The electronic structure and spin polarization properties of pentagonal structure PdSe2 doped with transition metal atoms are studied through first- principles calculations. The theoretical investigations show that the band gap of the PdSe2 monolayer decreases after introducing Cr, Mn, Fe and Co dopants. The projected densities of states show that p-d orbital couplings between the transition metal atoms and PdSe2 generate new spin nondegenerate states near the Fermi level which make the system spin polarized. The calculated magnetic moments, spin density distributions and charge transfer of the systems suggest that the spin polarization in Cr-doped PdSe2 will be the biggest. Our work shows that the properties of PdSe2 can be modified by doping transition metal atoms, which provides opportunity for the applications of PdSe2 in electronics and spintronics.

scholarly journals Potential of transition metal atoms embedded in buckled monolayer g-C3N4 as single-atom catalysts

2017 ◽  
Vol 19 (44) ◽  
pp. 30069-30077 ◽  
Author(s):  
Shu-Long Li ◽  
Hui Yin ◽  
Xiang Kan ◽  
Li-Yong Gan ◽  
Udo Schwingenschlögl ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Transition Metal Atoms

We use first-principles calculations to systematically explore the potential of transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, and Au) embedded in buckled monolayer g-C3N4 as single-atom catalysts.

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.

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