Effect of nitrogen on the magnetic moment of α-Fe and FeCo alloys from first-principle calculations

2007 ◽  
Vol 101 (3) ◽  
pp. 033912 ◽  
Author(s):  
Mahesh Chandran ◽  
Luana E. Iorio ◽  
P. R. Subramanian
Keyword(s):  
Magnetic Moment ◽  
First Principle ◽  
First Principle Calculations ◽  
Feco Alloys

scholarly journals Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

2018 ◽  
Vol 8 (11) ◽  
pp. 2200 ◽  
Author(s):  
Yu Feng ◽  
Zhou Cui ◽  
Ming-sheng Wei ◽  
Bo Wu ◽  
Sikander Azam
Keyword(s):  
Magnetic Moment ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Total Magnetic Moment ◽  
First Principle ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principle Calculations ◽  
Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

FIRST-PRINCIPLES INVESTIGATION INTO FERROMAGNETISM IN C-DOPED ZINC OXIDE CLUSTERS (ZnO)n; N = 1 – 12

2011 ◽  
Vol 10 (04n05) ◽  
pp. 577-580 ◽  
Author(s):  
HITESH SHARMA ◽  
RANBER SINGH
Keyword(s):  
Zinc Oxide ◽  
Total Energy ◽  
Magnetic Moment ◽  
First Principles ◽  
First Principle ◽  
Average Magnetic Moment ◽  
First Principle Calculations ◽  
Carbon Impurities ◽  
Doped Zno ◽  
Zno Clusters

We report the first-principle calculations of ferromagnetism in C -doped ZnO clusters. The carbon impurities in ZnO clusters are doped at substitutional O or Zn sites and at interstitial sites and the total energy calculations suggest C at O site is more stable than that at Zn site. The substitutional C impurity is found more favorable than interstitial C impurity in these clusters. The ZnC region is mainly responsible for the observed ferromagnetism in ZnO:C systems. The average magnetic moment of Zn n O n–m C m clusters is found to be 2 μB/ C for n, m < 7. For n, m > 6 the magnetic moment decreases below 2 μB/ C . The magnetic moment in ( ZnO )n C i; i = 1 – 2 is found to be 0.1–2.0 μB/ C . The combination of substitutional and interstitial C impurities in ZnO clusters leads to magnetic moment of 0.4–1.0 μB/ C .

First Principle Calculations of the Magnetic Structures of 3d Transition Metals Doped GaN

2007 ◽  
Vol 124-126 ◽  
pp. 847-850 ◽  
Author(s):  
Seung Cheol Lee ◽  
Kwang Real Lee ◽  
Kyu Hwan Lee
Keyword(s):  
Transition Metals ◽  
Magnetic Moment ◽  
Magnetic Phase ◽  
Magnetic Moments ◽  
Transition Element ◽  
First Principle ◽  
Magnetic Structures ◽  
First Principle Calculations ◽  
Electronic And Magnetic Structures ◽  
Mn Doped

First principle calculations were performed on the electronic and magnetic structures of the transition metals doped GaN. Seven elements in 3d transition metals from V to Cu were used as a dopant. Magnetic phase was stable compared to non-magnetic phase for all transition metals doped GaN. Total magnetic moments followed Hund’s rule to maximize the magnetic moment. Transition element projected magnetic moments showed that most of magnetic moments were concentrated on transition metals in the cases of V, Cr, and Mn doped GaN, which could not be used for DMS. Since Fe and Ni doped GaNs are intrinsic insulators, Fe and Ni doped GaNs could not be used for DMS materials unless additional dopants are introduced. The most probable candidates for DMS applications were predicted to be Co or Cu doped GaNs, respectively.

Effect of Li interstitials on magnetic properties of V-doped LiZnAs

2020 ◽  
Vol 34 (15) ◽  
pp. 2050160
Author(s):  
Manfu Wang ◽  
Hualong Tao ◽  
Yao Liang ◽  
Yan Cui ◽  
Shimin Liu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Ground State ◽  
Electronic Structures ◽  
First Principle ◽  
First Principle Calculations ◽  
The Stability

First-principle calculations were performed to study electronic structures and magnetic properties of V-doped LiZnAs, as well as the effect of Li interstitial. The results showed that the magnetism origin of V-doped LiZnAs could be explained by [Formula: see text]–[Formula: see text] hybridization and the ferromagnetic (FM) state of the system was the ground state. The introduction of Li interstitials increased the distance between V and As atoms, which impaired the hybridization of V-[Formula: see text] and As-[Formula: see text]. As a result, the magnetic moment of V atom increased but the stability of FM coupling between V impurities was weakened.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

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