Enhanced Electronic and Magnetic Properties of Cr- and Mn-Doped GeC Zinc Blende

2020 ◽  
Vol 33 (8) ◽  
pp. 2513-2520 ◽  
Author(s):  
N. Mediane ◽  
F. Goumrhar ◽  
L. B. Drissi ◽  
K. Htoutou ◽  
R. Ahl Laamara
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Zinc Blende ◽  
Mn Doped

Tuning the electronic and magnetic properties of Mn-doped graphene by gas adsorption and effect of external electric field: First-principles study

2019 ◽  
Vol 33 (16) ◽  
pp. 1950166
Author(s):  
Huan Ma ◽  
Ling Ma ◽  
Liang-Cai Ma
Keyword(s):  
Magnetic Properties ◽  
Electric Field ◽  
External Electric Field ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Gas Adsorption ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Mn Doped

The effect of gas molecule (H2CO, NO, NO2, O2 and SO2) adsorption on the electronic and magnetic properties of Mn-doped graphene (MnG) is investigated by first-principles calculations in the framework of density functional theory (DFT). Our study reveals that after H2CO, NO, NO2 and SO2 adsorption, MnG transforms from half-metal to semiconductor, and this transformation indicates that MnG’s conductivity is changed significantly. Meanwhile, O2 adsorption has no influence on MnG’s original electronic property. Therefore, the substrate of MnG is highly sensitive to H2CO, NO, NO2 and SO2. The reconfiguration of electron distribution caused by gas adsorption dramatically alters the spin polarization distribution of the combined system, that is, NO2 and H2CO adsorption leads to local spin polarization, whereas O2, NO and SO2 adsorption result in complete spin polarization. In addition, the external electric field (E-field) is varied from −0.50 V/Å to +0.50 V/Å then applied to the adsorption system. A strong interaction is observed between gas and MnG with a positive E-field as reflected in the enhancement of adsorption energy. The interaction is obviously weakened by introducing the E-field in the negative direction. Hence, the adsorption strength and sensitivity of gas on MnG can be effectively tuned by the E-field. The results can serve as useful references for the design of graphene-based gas sensor.

scholarly journals First principle calculations of electronic and magnetic properties of Mn-doped CdS (zinc blende): a theoretical study

2017 ◽  
Vol 35 (3) ◽  
pp. 479-485 ◽  
Author(s):  
Nisar Ahmed ◽  
Azeem Nabi ◽  
Jawad Nisar ◽  
Muhammad Tariq ◽  
Muhammad Arshad Javid ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Local Magnetic Moment ◽  
Ferromagnetic Phase ◽  
Generalized Gradient ◽  
Zinc Blende ◽  
Type Semiconductor ◽  
Ferromagnetic Interactions ◽  
Mn Doped

AbstractThe electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd1-xMnxS (x = 6.25 %) have been studied using spin-polarized density functional theory within the framework of Generalized Gradient Approximation (GGA), its further corrections including Hubbard U interactions (GGA + U) and a model for exchange and correlation potential Tran Blaha modified Becke-Johnson (TB-mBJ). Ferromagnetic interactions have been observed between Mn atoms via S atom due to strong p-d hybridization. The magnetic moments on Mn and its neighboring atoms have also been studied in detail using different charge analysis techniques. It has been observed that p-d hybridization reduced the value of local magnetic moment of Mn in comparison to its free space charge value and produced small local magnetic moments on the nonmagnetic S and Cd host sites. The magnetocrystalline anisotropy in [1 0 0] and [1 1 1] directions as well as exchange splitting parameters Noα and Noβ have been analyzed to confirm that ferromagnetism exists. We conclude that the ferromagnetic phase in Mn-doped CdS is not stable in “near” configuration but it is stable for “far” configuration. Mn doped CdS is a p-type semiconductor and the d-states at the top of the valence band edge give a very useful material for photoluminescence and magneto-optical devices.

Electronic and magnetic properties of Mn-doped monolayer WS2

2015 ◽  
Vol 215-216 ◽  
pp. 1-4 ◽  
Author(s):  
Xu Zhao ◽  
Xianqi Dai ◽  
Congxin Xia ◽  
Tianxing Wang ◽  
Yuting Peng
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Mn Doped

scholarly journals Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study

Nanomaterials ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 281 ◽  
Author(s):  
Suqin Xue ◽  
Fuchun Zhang ◽  
Shuili Zhang ◽  
Xiaoyang Wang ◽  
Tingting Shao
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Electronic And Magnetic Properties ◽  
First Principles Study ◽  
Zinc Blende

The electronic and magnetic properties of Mn-doped GaN

2006 ◽  
Vol 376-377 ◽  
pp. 635-638 ◽  
Author(s):  
Joongoo Kang ◽  
K.J. Chang
Keyword(s):  
Magnetic Properties ◽  
Electronic And Magnetic Properties ◽  
Mn Doped
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