Structural stability, band structure and magnetic properties of ZnS and Zn0.75Cr0.25S under pressure

2013 ◽  
Vol 549 ◽  
pp. 184-189 ◽  
Author(s):  
Yu-hong Huang ◽  
Wan-qi Jie ◽  
Yan Zhou ◽  
Gang-qiang Zha
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Structural Stability

Structural stability and magnetic properties of SmCo7−xGax

2005 ◽  
Vol 86 (19) ◽  
pp. 192513 ◽  
Author(s):  
Yongquan Guo ◽  
Wei Li ◽  
Weichun Feng ◽  
Jun Luo ◽  
Jingkui Liang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Structural Stability

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,...

First-principles studies of the elastic and magnetic properties of monolayer CrN

2021 ◽  
Author(s):  
Tai Ma ◽  
Jia Wang ◽  
Xu Li ◽  
Min Pu
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
Strain Analysis ◽  
Exchange Interactions ◽  
Potential Method ◽  
Graphene Monolayer ◽  
Electronic Band ◽  
Spin Electronics

Two-dimensional (2D) materials with robust ferromagnetism properties have high potentials for application in the field of spintronics. However, extensively pursued 2D sheets, including pure graphene, monolayer BN, and layered transition metal dichalcogenides, are either nonmagnetic or weakly magnetic. The elastic, electronic and magnetic properties of monolayer CrN are calculated using the plane wave pseudo potential method based on first-principles density function theory. Upon determining through calculation that the structure of the monolayer CrN nanosheet is stable, its layer modulus [Formula: see text] shows that its strain resistance is stronger than that of graphene. Through strain analysis, materials with a monolayer CrN type of structure can be obtained. It is determined that 10% of the change in equilibrium area is still applicable to the 2D EOS, showing that this structure is quite stable. The spin-polarized electronic band structure is also calculated under different plane symmetry strains. The plane strain can be used to effectively adjust the metallic and magnetic properties of the material. Analyses of the band structure and density of states reveal that this material is half-metallic, where the origin of the ferromagnetism is related to [Formula: see text]–[Formula: see text] exchange interactions between the Cr and N atoms. Monolayer CrN has semimetallic properties and strong ferromagnetic (FM) properties. The FM effect can enhance the stability of the material. The results show that monolayer CrN is a semimetallic material with good elastic properties and a strong FM property. This material is therefore expected to have good application rospects in the field of spin electronics.

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

Dealloying strategy to fabricate ultrafine nanoporous gold-based alloys with high structural stability and tunable magnetic properties

CrystEngComm ◽  
2012 ◽  
Vol 14 (23) ◽  
pp. 8292 ◽  
Author(s):  
Zhonghua Zhang ◽  
Chi Zhang ◽  
Yulai Gao ◽  
Jan Frenzel ◽  
Junzhe Sun ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Nanoporous Gold ◽  
High Structural Stability

Width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons

2017 ◽  
Vol 31 (03) ◽  
pp. 1750017 ◽  
Author(s):  
Yan-Ni Wen ◽  
Peng-Fei Gao ◽  
Xi Chen ◽  
Ming-Gang Xia ◽  
Yang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Structural Stability ◽  
Magnetic Moment ◽  
First Principles ◽  
Density Functional ◽  
Electronic States ◽  
Two Dimensional ◽  
Functional Theory ◽  
Proportional Relationship

First-principles study based on density functional theory has been employed to investigate width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons (ZZ-MoS2 NRs). The width N = 4–6 (the numbers of zigzag Mo–S chains along the ribbon length) are considered. The results show that all studied ZZ-MoS2 NRs are less stable than two-dimensional MoS2 monolayer, exhibiting that a broader width ribbon behaves better structural stability and an inversely proportional relationship between the structural stability (or the ribbon with) and boundary S–Mo interaction. Electronic states imply that all ZZ-MoS2 NRs exhibit magnetic properties, regardless of their widths. Total magnetic moment increases with the increasing width N, which is mainly ascribed to the decreasing S–Mo interaction of the two zigzag edges. In order to confirm this reason, a uniaxial tension strain is applied to ZZ-MoS2 NRs. It has been found that, with the increasing tension strain, the bond length of boundary S–Mo increases, at the same time, the magnetic moment increases also. Our results suggest the rational applications of ZZ-MoS2 NRs in nanoelectronics and spintronics.

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