scholarly journals Studies on the electronic structures, exchange coupling and magnetic moments of spin and orbital in the compound SmCo55

2005 ◽  
Vol 54 (4) ◽  
pp. 1814
Author(s):  
Zhang Chang-Wen ◽  
Li Hua ◽  
Dong Jian-Min ◽  
Wang Yong-Juan ◽  
Pan Feng-Chun ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Exchange Coupling ◽  
Magnetic Moments

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.

scholarly journals Large magnetic moments and anomalous exchange coupling in As-doped Mn clusters

2006 ◽  
Vol 73 (7) ◽  
Author(s):  
Mukul Kabir ◽  
D. G. Kanhere ◽  
Abhijit Mookerjee
Keyword(s):  
Exchange Coupling ◽  
Magnetic Moments

Electronic structures and magnetic properties of Fe3Si films epitaxial on Si(001)

2018 ◽  
Vol 32 (02) ◽  
pp. 1750362 ◽  
Author(s):  
Jing Xie ◽  
Quan Xie
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
Magnetic Moments ◽  
Covalent Bond ◽  
Heat Of Formation ◽  
Spin Polarized ◽  
Metallic Bond ◽  
High Structural Stability ◽  
Si Films ◽  
Pseudo Potential

The electronic structures and magnetic properties of Fe3Si films epitaxial on Si(001) were systematically investigated by using the first-principle calculations on plane-wave pseudo-potential theory. The calculated results show that Fe3Si films epitaxial on Si(001) have the most stable equilibrium state at the lattice constant c = 5.63 Å. The negative heat of formation and cohesive energy of Fe3Si(001)//Si(001) imply that Fe3Si films epitaxial on Si(001) formed in this manner have high structural stability. The calculated spin polarized energy band structures and density of states indicate that Fe3Si films epitaxial on Si(001) have characteristic of metal, whose bonding modes are covalent bond and metallic bond. The band through Fermi level is mainly due to the Fe 3d states and the Si 3p states. Ferromagnetic properties of Fe3Si(001)//Si(001) are attributed to 3d states of the Fe atoms. The atomic magnetic moments of Fe[A,C] and Fe[B] are different from each other, likewise implying Fe3Si films epitaxial on Si(001) is ferromagnetic.

scholarly journals Control of the noncollinear interlayer exchange coupling

2020 ◽  
Vol 6 (48) ◽  
pp. eabd8861
Author(s):  
Zachary R. Nunn ◽  
Claas Abert ◽  
Dieter Suess ◽  
Erol Girt
Keyword(s):  
Exchange Coupling ◽  
Magnetic Moments ◽  
Interlayer Exchange Coupling ◽  
Magnetic Structures ◽  
Spintronic Devices ◽  
Spacer Layer ◽  
Ferromagnetic Layers ◽  
Almost All ◽  
Interlayer Exchange ◽  
Coupling Angle

Interlayer exchange coupling in transition metal multilayers has been intensively studied for more than three decades and is incorporated into almost all spintronic devices. With the current spacer layers, only collinear magnetic alignment can be reliably achieved; however, controlling the coupling angle has the potential to markedly expand the use of interlayer exchange coupling. Here, we show that the coupling angle between the magnetic moments of two ferromagnetic layers can be precisely controlled by inserting a specially designed magnetic metallic spacer layer between them. The coupling angle is controlled solely by the composition of the spacer layer. Moreover, the biquadratic coupling strength, responsible for noncollinear alignment, is larger than that of current materials. These properties allow for the fabrication and study of not yet realized magnetic structures that have the potential to improve existing spintronic devices.

Electronic structures and magnetic moments ofFe3+ySi1−yandFe3−xVxSi alloys withDO3-derived structure

1991 ◽  
Vol 43 (7) ◽  
pp. 5924-5933 ◽  
Author(s):  
J. Kudrnovský ◽  
N. E. Christensen ◽  
O. K. Andersen
Keyword(s):  
Electronic Structures ◽  
Magnetic Moments

scholarly journals Computational Design of Mn4 Molecules with Strong Intramolecular Exchange Coupling

2011 ◽  
Vol 21 (2) ◽  
pp. 137
Author(s):  
Nguyen Anh Tuan ◽  
Nguyen Van Thanh ◽  
Tran Thi Thuy Nu ◽  
Nguyen Huy Sinh ◽  
Vu Van Khai ◽  
...  
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
First Principles ◽  
Electronic Structures ◽  
Exchange Coupling ◽  
Computational Design ◽  
First Principles Calculations ◽  
Single Molecule Magnets ◽  
Intramolecular Exchange ◽  
Ferrimagnetic Structure

The geometric and electronic structures of [Mn44+Mn3+3(µ3-L2 -)3(µ3-X -(OAc) - 3(dbm) -3] (L = O, X = F, dbmH = dibenzoyl-methane) molecule has been studied by first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules is determined by the $\pi $ type hybridization between the $d_{z^2}$ orbitals at the three high-spin Mn$^{3 + }$ ions and the $t_{2g}$ orbitals at the Mn$^{4 + }$ ion by the $p$ orbitals at the $\mu _{3}$-L$^{2 - }$ ions. To design new Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules having much more stable ferrimagnetic state, one approach is suggested. That is controlling the Mn$^{4 + }$-($\mu _{3}$-L$^{2 - })$-Mn$^{3 + }$ exchange pathways by rational variation in $\mu _{3}$-L ligands to strengthen the hybridization between Mn ions. By this ligand variation, $J_{AB}$ can be enhanced by a factor of 3. Our results should facilitate the rational synthesis of new single-molecule magnets.

scholarly journals Ferromagnetic Half-Metal Cyanamides Cr(NCN)2 Predicted from First Principles Investigation

Materials ◽  
2020 ◽  
Vol 13 (8) ◽  
pp. 1805
Author(s):  
Zhilue Wang ◽  
Shoujiang Qu ◽  
Hongping Xiang ◽  
Zhangzhen He ◽  
Jun Shen
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Magnetic Moments ◽  
Electronic Correlation ◽  
Functional Theory ◽  
Half Metal ◽  
Equivalent Site ◽  
Magnetic Couplings ◽  
The Stability

The stability, physical properties, and electronic structures of Cr(NCN)2 were studied using density functional theory with explicit electronic correlation (GGA+U). The calculated results indicate that Cr(NCN)2 is a ferromagnetic and half-metal, both thermodynamically and elastically stable. A comparative study on the electronic structures of Cr(NCN)2 and CrO2 shows that the Cr atoms in both compounds are in one crystallographically equivalent site, with an ideal 4+ valence state. In CrO2, the Cr atoms at the corner and center sites have different magnetic moments and orbital occupancies, moreover, there is a large difference between the intra- (12.1 meV) and inter-chain (31.2 meV) magnetic couplings, which is significantly weakened by C atoms in Cr(NCN)2.

Growth Pattern, Electronic Structures and Magnetic Moments of Small Lutetium Clusters

2011 ◽  
Vol 23 (1) ◽  
pp. 133-145 ◽  
Author(s):  
Zhi-Wei Zhao ◽  
Hui-Yan Zhao ◽  
Jing Wang ◽  
Qing-Min Ma ◽  
Ying Liu ◽  
...  
Keyword(s):  
Growth Pattern ◽  
Electronic Structures ◽  
Magnetic Moments

Magnetic moments, exchange coupling, and crossover temperatures of Co clusters on Pt(111) and Au(111)

2007 ◽  
Vol 19 (9) ◽  
pp. 096203 ◽  
Author(s):  
O Šipr ◽  
S Bornemann ◽  
J Minár ◽  
S Polesya ◽  
V Popescu ◽  
...  
Keyword(s):  
Exchange Coupling ◽  
Magnetic Moments
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