A5050654571- Magnetic properties of thin films
- Advanced Chemical Physics Studies
- Magnetism in coordination complexes
- Multiferroics and related materials
- Molecular Junctions and Nanostructures
- 2D Materials and Applications
- ZnO doping and properties
- Porphyrin and Phthalocyanine Chemistry
- Graphene research and applications
- Magnetic and transport properties of perovskites and related materials
- Magnetic Properties and Applications
- Magnetic Properties and Synthesis of Ferrites
- Spectroscopy and Quantum Chemical Studies
- Magneto-Optical Properties and Applications
- Advanced Condensed Matter Physics
- Advanced Physical and Chemical Molecular Interactions
- Quantum and electron transport phenomena
- Surface Chemistry and Catalysis
- Heusler alloys: electronic and magnetic properties
- Theoretical and Computational Physics
- MXene and MAX Phase Materials
- Physics of Superconductivity and Magnetism
- Advanced Thermodynamics and Statistical Mechanics
- X-ray Spectroscopy and Fluorescence Analysis
- Organic and Molecular Conductors Research
National Institute of Advanced Industrial Science and Technology
2016-2024
Mie University
2012-2015
Osaka University
1994-2008
Multiplets in a ligand field are treated within total-energy density-functional calculations by imposing density-matrix constraints on the $d$-orbital occupation numbers consistent with local site and state symmetries. We demonstrate utility of this approach for case isolated Fe phthalocyanine (FePc) molecules overall ${D}_{4h}$ symmetry: find three stationary states ${}^{3}{E}_{g}$, ${}^{3}{A}_{2g}$, ${}^{3}{B}_{2g}$ symmetries Fe${}^{2+}$ ion, clearly that ground is ${}^{3}{A}_{2g}$. By...
The excited states, ${}^{4}{T}_{2g}$ and ${}^{2}{E}_{g}$, of a Cr impurity in Al${}_{2}$O${}_{3}$ were treated by constraint density functional theory imposing matrix (constraint field) to control the electron occupation numbers $d$ orbitals. calculated excitation energies, directly from self-consistent total energies ${}^{4}{A}_{2g}$ ground states various correctly reproduce experimental ordering. In addition, we find that there is no stationary solution for state corresponding...
The ground-state electronic configurations of the correlated organometallic metallocenes, $M{\mathrm{Cp}}_{2},\phantom{\rule{0.28em}{0ex}}M=\mathrm{V}$, Cr, Mn, Fe, Co, and Ni, are investigated using constraint density functional theory combined with nonempirical ${U}_{\mathrm{eff}}$ parameters determined from linear-response theory. relative stability various $d$-orbital these molecules is found to be sensitive amount correlation. Using values ${U}_{\mathrm{eff}}$, calculated in agreement...
Magnetism and multiplets for metal-phthalocyanine (MPc) molecules with transition-metals (M) of Mn Co were investigated based on the constraint density functional theory calculations by imposing matrix d-orbital occupation numbers. For MnPc, ground state is found to be 4Eg perpendicular magnetic anisotropy respect molecular plane, while CoPc, 2A1g a planar anisotropy.
The realization of single molecular electronics is considered the next frontier to addressing and sustaining storage needs future. In order realize a device working at 300 K, two conditions must be satisfied: first, there no diffusion, i.e., robust bonding between molecules contacting electrode, second, stable electronic interface states. this study, using combination 7-K 300-K ultrahigh vacuum scanning tunneling microscopy/spectroscopy experiments theoretical ab initio calculations, we...
Electronic configurations and magnetic anisotropy of organometallic metallocenes (MCp2s) were investigated by means first principles calculations based on the constraint density functional theory. The results predict that ground states for M = Cr, Mn, Fe, Co, Ni are E32g,E22g,A11g,E21g, A32g states, respectively. magnetizations CoCp2 NiCp2 energetically favor highly orienting along perpendicular parallel directions to cyclopentadienyl (Cp) plane, respectively, others show almost no...
We investigated the effect of Al doping on perpendicular exchange bias in Cr2O3/Co thin film systems. By doping, a large unidirectional anisotropy energy (JK ∼ 0.74 erg/cm2) and high blocking temperature (TB) were obtained simultaneously. The variations JK TB induced by discussed basis Mauri's model explained from an increase magnetic decrease stiffness constant Cr2O3. Our first-principles calculations suggest factor to improve Cr2O3 markedly, which is different previously established...
Abstract We studied the first- and second-order magnetic anisotropy coefficients, K 1 2 , of Fe atomic monolayers on a MgO(001) substrate under an electric field by using first-principles calculations. Special attention has been paid to effect layer thickness Cr-capping dependence . The results show that for all systems we derivatives have opposite sign each other as observed in recent experiments.
Through 73Ge-NMR measurements and ab initio calculations, we have studied electronic properties of a type-III clathrate compound Ba24Ge100. At ambient pressure, the nuclear spin-lattice relaxation rate 1/T1T has peak around 200K followed by an activation type decrease with decreasing temperature it becomes constant at very low temperatures. Near temperature, successive structural transformations been observed TS1 = 215K TS2 180K. The value temperatures is considerably smaller than higher...
In order to understand the effects of polymorphism electronic structures Fe-phthalocyanine (FePc) crystals, we have performed first-principles calculations by using full-potential linearized augmented planewave method based on constraint density functional theory. From total energy for configurations 3A2g and 3Eg states, varying crystal parameters a tilt angle molecular plane with respect stacking direction distance between neighboring inter-molecular planes, find that structural plays an...
Magnetic thin films composed of two dimensional van der Waals materials will play an important role in future spintronics devices. Recently, Tuli et al. performed in-situ MOKE measurements Fe deposited on MoS2 substrate and found that a magnetic dead layer (MDL) exists up to about 2 Å [F. J. al., Phys. Status Solidi B 258, 2100124 (2021)]. To understand the origin MDL, we investigate bilayers with intercalated surface adsorbed by using first principles calculations. The results show...
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The magnetocrystalline anisotropy (MCA) of Ir-doped α-Fe2O3 is studied using first principles calculations. MCA energy (MCAE) increases with increasing Ir content and 1.76 MJ/m3 at an 8%, which approximately 6 times that undoped α-Fe2O3. This giant enhancement the MCAE due to appearance impurity level within band gap induced spin polarization atoms makes dominant contribution total MCA.
Magnetic anisotropy energy (MAE) of a Ru monolayer on MgO(001) substrate under the application an electric field is investigated by using first-principles calculations. Owing to large spin orbit coupling in atoms, both MAE and its rate change against are about 3 times as those Fe substrate. The Ru/MgO has opposite sign that Fe/MgO, which originates from modification band structure near Fermi around Γ¯ point caused field.
Abstract First-principles calculations were performed to study the effect of insertion magnetic layers composed 3d, 4d, and 5d elements at Fe/MgO interface on magnetocrystalline anisotropy energy (MAE) its modulation by an external electric-field. We found that Ir layer MgO substrate increases MAE. In particular, a Fe/Co/Ir leads large perpendicular (PMA). The largest PMA voltage-controlled MA coefficient is obtained for Au/Fe/Co/Ir/MgO system.