Strain-controlled electronic and magnetic properties of tVS2/hVS2 van der Waals heterostructures

2021 ◽  
Author(s):  
Dan Jin ◽  
Meimei Shi ◽  
Pan Li ◽  
Huiyan Zhao ◽  
Man Shen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Electronic And Magnetic Properties ◽  
Half Metal

The ferromagnetic tVS2/hVS2 heterostructure is the ground state under normal conditions or biaxial strains. The tVS2/hVS2 heterostructure can be switched from a gapless semiconductor to a metal or a half-metal under biaxial or uniaxial strains.

Effects of Se substitution and transition metal doping on the electronic and magnetic properties of a MoSxSe2−x/h-BN heterostructure

2019 ◽  
Vol 21 (36) ◽  
pp. 20073-20082 ◽  
Author(s):  
Fei-Fei Yu ◽  
Sha-Sha Ke ◽  
Shan-Shan Guan ◽  
Hong-Xiang Deng ◽  
Yong Guo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Physical Properties ◽  
Van Der Waals ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
Van Der Waals Heterostructures ◽  
Electronic And Magnetic Properties ◽  
Se Substitution

The van der Waals heterostructures created by stacking two monolayer semiconductors have been rapidly developed experimentally and exhibit various unique physical properties.

Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe-CsCl type: Ab initio searching technique with van der Waals corrections

2021 ◽  
pp. 124708
Author(s):  
Prayoonsak Pluengphon ◽  
Prutthipong Tsuppayakorn-aek ◽  
Burapat Inceesungvorn ◽  
Udomsilp Pinsook ◽  
Thiti Bovornratanaraks
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Van Der Waals ◽  
Electronic And Magnetic Properties ◽  
Cscl Type ◽  
Type Ab

Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

2021 ◽  
Vol 23 (10) ◽  
pp. 6171-6181
Author(s):  
Yaoqi Gao ◽  
Baozeng Zhou ◽  
Xiaocha Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

Structures, electronic and magnetic properties of the MnnS and Mnn−1S2 (n = 1–6) clusters

2019 ◽  
Vol 33 (22) ◽  
pp. 1950254 ◽  
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tong-Tong Shi
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Steel Industry ◽  
Population Analysis ◽  
Total Spin ◽  
Spontaneous Generation ◽  
Mulliken Population ◽  
Electronic And Magnetic Properties ◽  
Homo Lumo

To understand sulfide inclusions in the steel industry, the structures, stabilities, electronic and magnetic properties of the Mn[Formula: see text]S and Mn[Formula: see text]S2 (n=1–6) clusters are investigated by using first-principles. The results show that the S atoms prefer to occupy the outside surface center of the Mn[Formula: see text] (n = 3–6) clusters. Chiral isomers are occurred to the Mn5S2 isomers. The Mn2S, Mn2S2 clusters are more stable than their neighbors. However, the MnS, S2, and Mn5I2 clusters possess higher dynamic stability than their neighbors by the HOMO–LUMO gaps. The Mn[Formula: see text]S and Mn[Formula: see text]S2 (n = 1–6) clusters prefer to spontaneous generation by Gibbs free energy. A few 4s orbital electrons of Mn atoms transferred to the S atoms by Mülliken population analysis. For the other Mn[Formula: see text]S (n = 1–6) clusters, the spin density (17.256) of the ground-state Mn6S clusters is the largest. For the Mn[Formula: see text]S2 (n = 1–6) clusters, the total spin (9.604) of the ground-state Mn2S2 cluster is the largest.

scholarly journals Strain and different edge terminations modulated electronic and magnetic properties of armchair AlN/SiC nanoribbons: first-principles study

2018 ◽  
Vol 96 (1) ◽  
pp. 30-35
Author(s):  
Xiu-Juan Du ◽  
Zheng-Wei Zhang ◽  
Yu-Ling Song
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Metal System ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Half Metal ◽  
Magnetic Metal ◽  
Cl Atoms

Using first-principle calculations based on density functional theory, we investigate the strain and different edge terminations modulated electronic and magnetic properties of armchair AlN/SiC nanoribbons. The results show that the edge terminations Fe, Co, Cl can decrease or even eliminate the edge deformation of AlN/SiC nanoribbon. The magnetism of the nanoribbons is greatly adjusted by magnetic atoms Fe and Co, but not by Cl atoms. Apart from the nanoribbon with Cl terminations, the magnetism of the residual nanoribbons can be adjusted by increasing the compressed or stretched strain. The magnetic semiconductor nanoribbon with Co terminations becomes a magnetic half-metal system and then becomes a magnetic metal system, with the increase of the compressed strain. The magnetism of the nanoribbon with dangling bonds is attributed to the SiC edge and its nearest-neighbour C atoms, whereas the magnetism of the nanoribbon with Fe (or Co) terminations is mainly contributed by Fe (or Co) terminations.

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