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 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.

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 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 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

Ab initio study of the effect of oxygen vacancy on magnetism in Co doped ZnO

2013 ◽  
Vol 1494 ◽  
pp. 31-36 ◽  
Author(s):  
S. Lardjane ◽  
G. Merad ◽  
N. Fenineche ◽  
H.I. Faraoun ◽  
A. Billard
Keyword(s):  
Oxygen Vacancy ◽  
Electronic Structures ◽  
Density Functional ◽  
Magnetic Moments ◽  
Correction Method ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Total Energies ◽  
Effect Of Oxygen ◽  
Co Doped

ABSTRACTThe effect of oxygen vacancy (VO) on the electronic and magnetic properties of ZnCoO was studied with first principle methods based on density functional theory (DFT). Calculations were performed, on a periodic 3×3×3 wurtzite supercell of ZnO which consists of 108 atoms with two Co ions substituted for two Zn atoms, using the generalized gradient approximation with Hubbard U correction method (GGA+U). We have studied the interatomic exchange interaction with and without VO for different configurations with different magnetic atom lattice arrangements. The total energies, electronic structures and magnetic moments were calculated for each configuration.

scholarly journals Electronic structures and magnetic moments of Co3FeN thin films grown by molecular beam epitaxy

2013 ◽  
Vol 103 (23) ◽  
pp. 232403 ◽  
Author(s):  
Keita Ito ◽  
Tatsunori Sanai ◽  
Siyuan Zhu ◽  
Yoko Yasutomi ◽  
Kaoru Toko ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Beam Epitaxy ◽  
Electronic Structures ◽  
Molecular Beam ◽  
Magnetic Moments

First-principle study of the electronic structure and magnetism of lithium-adsorbed 3d transition-metal phthalocyanines

2016 ◽  
Vol 30 (07) ◽  
pp. 1650090 ◽  
Author(s):  
M. Wang ◽  
Y. Hu ◽  
Z. Zhang ◽  
Y. Li ◽  
T. Zhou ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Magnetic Moments ◽  
Energy Levels ◽  
First Principle ◽  
Metal Phthalocyanine ◽  
Functional Theory ◽  
Metal Phthalocyanines ◽  
Molecular Plane

Based on density functional theory (DFT) calculations, the electronic structures and magnetic properties of [Formula: see text] transition-metal phthalocyanine (TMPc, TM = Ti, V, Cr, Mn, Fe, Co, Ni and Cu), as well as Li-adsorbed phthalocyanines have been studied. The results show that the pristine TMPcs all have a good [Formula: see text] symmetry. When there is one Li atom adsorbed on TMPcs directly over (LiTMPc-[Formula: see text]) or slantly above (LiTMPc-[Formula: see text]) the TM atoms, the geometries and electronic structures will be changed. For LiTMPc-[Formula: see text] systems, the central TM atoms will deviate from the molecular plane and the molecules exhibit good [Formula: see text] symmetry. LiTMPc-[Formula: see text] systems are more stable than LiTMPc-[Formula: see text] systems but it do not possess [Formula: see text] and [Formula: see text] symmetries. The total and local magnetic moments and the charge transfer are also presented. Finally, by using the orbit mixing and splitting theory under [Formula: see text] and [Formula: see text] symmetry, we get the ordering of the energy levels of the central TM atoms.

scholarly journals Stability of Coinage Metals Interacting with C60

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1484 ◽  
Author(s):  
Navaratnarajah Kuganathan ◽  
Ratnasothy Srikaran ◽  
Alexander Chroneos
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Magnetic Moments ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Coinage Metals ◽  
Spin Polarized ◽  
The Stability ◽  
Buckminsterfullerene C60

Buckminsterfullerene (C60) has been advocated as a perfect candidate material for the encapsulation and adsorption of a variety of metals and the resultant metallofullerenes have been considered for the use in different scientific, technological and medical areas. Using spin-polarized density functional theory together with dispersion correction, we examine the stability and electronic structures of endohedral and exohedral complexes formed between coinage metals (Cu, Ag and Au) and both non-defective and defective C60. Encapsulation is exoergic in both forms of C60 and their encapsulation energies are almost the same. Exohedral adsorption of all three metals is stronger than that of endohedral encapsulation in the non-defective C60. Structures and the stability of atoms interacting with an outer surface of a defective C60 are also discussed. As the atoms are stable both inside and outside the C60, the resultant complexes can be of interest in different scientific and medical fields. Furthermore, all complexes exhibit magnetic moments, inferring that they can be used as spintronic materials.

Sign in / Sign up

Export Citation Format

Share Document