scholarly journals Tunable magnetic properties in van der Waals crystals (Fe1−xCox)5GeTe2

2020 ◽  
Vol 116 (20) ◽  
pp. 202402
Author(s):  
Congkuan Tian ◽  
Feihao Pan ◽  
Sheng Xu ◽  
Kun Ai ◽  
Tianlong Xia ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Van Der Waals

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.

A new pnictidehalide with van der Waals host–guest interactions exhibiting both geometric spin frustration and resistive humidity sensitivity

2018 ◽  
Vol 42 (3) ◽  
pp. 1787-1795
Author(s):  
Si-Yan Peng ◽  
Liu-Sai Yang ◽  
Ming-Shui Yao ◽  
Le-Shu Yu
Keyword(s):  
Magnetic Properties ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Spin Frustration ◽  
Humidity Sensitivity

The structure and electric and magnetic properties of a new metal pnictidehalide (Hg6P4)(CrCl6)Cl are reported in detail. The weak van der Waals interactions in its structure are responsible for its geometric spin frustration and good resistive humidity sensitivity.

Tuning the magnetic properties of NiPS3 through organic-ion intercalation

Nanoscale ◽  
2022 ◽  
Author(s):  
Daniel Tezze ◽  
José Manuel Pereira ◽  
Yaiza Asensio ◽  
Mihail Ipatov ◽  
Francesco Calavalle ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Van Der Waals ◽  
Magnetic Response ◽  
Electrostatic Gating ◽  
Low Dimensionality ◽  
Ion Intercalation

Atomically thin van der Waals magnetic crystals are characterized by tunable magnetic properties related to their low dimensionality. While electrostatic gating has been used to tailor their magnetic response, chemical...

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.

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