Total Spin Research Articles

Magnetism engineering of nanographene: An enrichment strategy by co-depositing diverse precursors on Au(111)

The magnetism of nanographene is dominated by the structure of its carbon skeleton. However, the magnetism engineering of nanographene is hindered due to finite precursors. Here, we demonstrate an ingenious synthetic strategy to engineer the magnetism of nanographene through hetero-coupling two precursors on Au(111) surface. Bond-resolved scanning tunneling microscopy and spectroscopy results show that two homo-coupled products host a closed-shell structure, while the products with five membered ring defects perform as an open-shell one with the total spin number of 1/2, confirmed by spin-polarized density functional theory calculations. While two hetero precursors on Au(111) substrate, the hetero-coupled products both perform as the magnetic structure with total spin quantum numbers of 1/2 and 1, resulting from carbon skeleton transformations. Our work provides an effective way to engineer the magnetism of nanographene by enriching the magnetic products simultaneous, which could be extended into other controllable magnetic nanographene instruction.

Effect of doping titanium ions on semi‐conducting behavior, photovoltaic, and thermoelectric perovskite‐type oxides VSc 1−x Ti x O 3 : Ab‐inito study

Doping titanium's ions on perovskite-type oxides as VTixSc1−xO3; changes the semi-conducting behavior as well as magnetic, optical, and thermoelectric properties of VScO3 pervoskites. Doping titanium ions with different concentrations (x = 0.25, 0.5, 0.75, and 1) is investigated through the density functional theory (DFT) by the full potential linearized augmented plane wave (FP-LAPW) technique using GGA-mBJ potentials. All doped structures show semiconductor behavior in spin down channel, while the original structure VScO3 shows the same behavior in spin up channel. The values of energy band gap changes according the doped ions concentration Ti. The total spin magnetic moment increases as the concentration of Ti increases; the optical properties show a remarkable change during doping processes. The requirements for elastic-stability of crystal lattices are applied. All studied structures are mechanically stable, high value of the temperature of melting (Tm), and Debye temperature for VSc1−xTixO3 compounds is higher than 400°K, besides the high values of Young's modulus and bulk modulus all are implying the hardness of the perovskite. Calculated energy band structure by WIEN2k is utilized to calculate the transport coefficients by using the semi-classical Boltzmann transport theory depends on the constant relaxation time (τ) employed in the BoltzTraP package. Thermoelectric properties for all compounds are calculated and indicated that these compounds may be used in thermoelectric applications.

Investigation of structural, magnetic and electronic properties of CoMnSb superstructure: A DFT study

Using density functional theory (DFT) based electronic structure calculations, we have investigated the structural, magnetic and electronic properties of CoMnSb superstructure, to elucidate its physical properties and judge its suitability for device applications. We find that the fully optimized CoMnSb superstructure exhibits half metallicity in the bulk ordered structure with a half metallic gap of width ~0.22 eV and a total spin magnetic moment of 3.75 μB/f.u. (120 μB/unit cell). Furthermore, we have studied the role of intrinsic defects (anti-sites and atomic swaps) and strains (uniform and bi-axial) on the half metallic property of the superstructure. We find that the crystal structure of CoMnSb superstructure is stable against intrinsic defects and half metallicity is preserved for a few type of Co(Mn) atomic swap and anti-site defects. It is also observed that, half metallicity is retained for compressive uniform strain up to -3.0% and bi-axial strain up to -3.2%. As the width of the half metallic gap increases for isotropic strain and decreases for bi-axial strain, the former is a better choice for applications. We find that in a fully strained epitaxial thin film of CoMnSb superstructure deposited on GaAs(111) surface, half metallicity is expected to be retained, with the Ef lying within the gap. This condition is technologically more suitable compared to the unstrained condition, where the Ef lies at the top of the valence band.

Dineutron in the 21+ state of He6

We investigate the dineutron in the $2^+_1$ state of $^6$He via analysis of its decay mode by using the complex scaling method. In this letter, we propose the cross section for the resonant state to distinguish the resonant contributions from the nonresonant ones. As the results, it is found that the shoulder peak appears in the cross section for the resonant state as a function of $\varepsilon_{n\text{-}n}$. Furthermore, we show that the $S$ = 0 component of the cross section, where $S$ is the total spin of the valence two neutrons, has a peak around the shoulder peak, which comes from the dineutron configuration in the $2^+_1$ state. Thus we conclude that the shoulder peak is expected to indicate the existence of the dineutron in the $2^+_1$ state.

Toward Quantitative Magnetic Information from Transition Metal K-Edge XMCD of Prussian Blue Analogs.

Two series of Prussian blue analogs (PBA) were used as model compounds in order to disentangle the information contained in X-ray magnetic circular dichroism (XMCD) at the K-edges of transition metals. The number of 3d electrons on one site of the bimetallic cyanide polymer has been varied by associating to the [Fe(CN)6]3- or the [Cr(CN)6]3- precursors various divalent metal ions A2+ (Mn2+, Fe2+, Co2+, Ni2+, and Cu2+). The compounds were studied by X-ray diffraction and SQUID magnetometry, as well as by X-ray absorption spectroscopy and XMCD at the K-edges of the A2+ transition metal ion. The study shows that the 1s → 4p contribution to the A K-edge XMCD signal can be related to the electronic structure and the magnetic behavior of the probed A2+ ion: the shape of the signal to the filling of the 3d orbitals, the sign of the signal to the direction of the magnetic moment with respect to the applied magnetic field, the intensity of the signal to the total spin number SA, and the area under curve to the Curie constant CA. The whole study hence demonstrates that PBAs are particularly well-adapted for understanding the information contained in the transition metals K-edge XMCD signals. It also offers new perspectives toward the full disentangling of the information contained in these signals and access to new insights into materials magnetic properties.

Simulation of the fission process of the excited compound nuclei Rn210 and Fr215 produced in fusion reactions within the framework of the modified statistical model

In the framework of the modified statistical model there have been simulated fission process of the excited compound nuclei $^{210}\mathrm{Rn}$ and $^{215}\mathrm{Fr}$ produced in $^{16}\mathrm{O}+^{194}\mathrm{Pt}$ and $^{19}\mathrm{F}+^{196}\mathrm{Pt}$ reactions and calculated the evaporation residue cross section, the fission cross section, the fission probability, the average prescission neutron multiplicity, the mean fission time, and the anisotropy of fission fragments angular distribution as a function of excitation energy. The classical collective motion of the excited compound nuclei about the ground state, the temperature dependence of the location, the height of fission transition points, and the projection of the total spin of the compound nucleus onto the symmetry axis $K$ have been considered in the statistical calculations. A constant nuclear dissipation was applied in the statistical calculations. In the statistical calculations, the temperature coefficient of the effective potential $k$ and the scaling factor of the fission-barrier height ${r}_{s}$ were considered as a free parameter and their magnitudes inferred by fitting measured data on the evaporation residue cross section and the fission cross section for the excited compound nuclei $^{210}\mathrm{Rn}$ and $^{215}\mathrm{Fr}$. It was shown that the results of calculations are in good agreement with the experimental data by using appropriate values for these parameters equal to $k=0.0160\ifmmode\pm\else\textpm\fi{}0.0050\phantom{\rule{0.28em}{0ex}}\mathrm{Me}{\mathrm{V}}^{\ensuremath{-}2}$ and ${r}_{s}=1.0030\ifmmode\pm\else\textpm\fi{}0.0020$ for $^{210}\mathrm{Rn}$ and $k=0.0065\ifmmode\pm\else\textpm\fi{}0.0040\phantom{\rule{0.16em}{0ex}}\mathrm{Me}{\mathrm{V}}^{\ensuremath{-}2}$ and ${r}_{s}=1.0040\ifmmode\pm\else\textpm\fi{}0.0015$ for $^{215}\mathrm{Fr}$. Furthermore, by using appropriate values of parameters $k$ and ${r}_{s}$ have been calculated the average prescission neutron multiplicity, the fission probability, the mean fission time, and the anisotropy of fission fragments angular distribution for the nuclei $^{210}\mathrm{Rn}$ and $^{215}\mathrm{Fr}$. Comparison of the theoretical data with the experimental data were shown that the modified statistical model is well able to reproduce different experimental data. Although, at high excitation energies the results of calculations for the anisotropy of fission fragments angular distribution and fission probability are slightly lower than the experimental data.

Manipulation and readout of spin states of a single-molecule magnet by a spin-polarized current

Single-molecule memory device based on a single-molecule magnet (SMM) is one of the ultimate goals of semiconductor nanofabrication technologies. Here, we study how to manipulate and readout the SMM's two spin-state of stored information that characterized by the maximum and minimum average value of the $Z$-component of the total spin of the SMM and the conduction-electron, which are recognized as the information bits "$1$" and "$0$". We demonstrate that the switching time depends on both the sequential tunneling gap $\varepsilon_{se}$ and the spin-selection-rule allowed transition-energy $\varepsilon_{trans}$, which can be tuned by the gate voltage. In particular, when the external bias voltage is turned off, in the cases of the unoccupied and doubly-occupied ground eigenstates, the time derivative of the transport current can be used to read out the SMM's two spin-state of stored information. Moreover, the tunneling strength of and the asymmetry of the SMM-electrode coupling have a strong influence on the switching time, but that have a slight influence on the readout time that being on the order of nanoseconds. Our results suggest a SMM-based memory device, and provide fundamental insight into the electrical controllable manipulation and readout of the SMM's two spin-state of stored information.

Quantum dynamics of disordered arrays of interacting superconducting qubits: Signatures of quantum collective states

We study theoretically the collective quantum dynamics occurring in various interacting superconducting qubits arrays (SQAs) in the presence of a spread of individual qubit frequencies. The interaction is provided by mutual inductive coupling between adjacent qubits (short-range Ising interaction) or inductive coupling to a low-dissipative resonator (long-range exchange interaction). In the absence of interaction the Fourier transform of temporal correlation function of the total polarization ($z$-projection of the total spin), i.e. the dynamic susceptibility $C(\omega)$, demonstrates a set of sharp small magnitude resonances corresponding to the transitions of individual superconducting qubits. We show that even a weak interaction between qubits can overcome the disorder with a simultaneous formation of the collective excited states. This collective behavior manifests itself by a single large resonance in $C(\omega)$. In the presence of a weak non-resonant microwave photon field in the low-dissipative resonator, the positions of dominant resonances depend on the number of photons, i.e. the collective ac Stark effect. Coupling of an SQA to the transmission line allows a straightforward experimental access of the collective states in microwave transmission experiments and, at the same time, to employ SQAs as sensitive single-photon detectors.

Asymptotic optimality of twist-untwist protocols for Heisenberg scaling in atom-based sensing

Twist-untwist protocols for quantum metrology consist of a serial application of (1) unitary nonlinear dynamics (e.g., spin squeezing or Kerr nonlinearity), (2) parameterized dynamics $U(\ensuremath{\phi})$ (e.g., a collective rotation or phase space displacement), and (3) time reversed application of step 1. Such protocols are known to produce states that allow Heisenberg scaling for experimentally accessible estimators of $\ensuremath{\phi}$ even when the nonlinearities are applied for times much shorter than required to produce Schr\"odinger cat states. In this work, we prove that, asymptotically in the number of particles, twist-untwist protocols provide the lowest estimation error among quantum metrology protocols that utilize two calls to a weakly nonlinear evolution and a readout involving only first and second moments of a total spin operator $\stackrel{P\vec}{n}\ifmmode\cdot\else\textperiodcentered\fi{}\stackrel{P\vec}{J}$. We consider the following physical settings: all-to-all interactions generated by one-axis twisting ${J}_{z}^{2}$ (e.g., interacting Bose gases), constant finite range spin-spin interactions of distinguishable or bosonic atoms (e.g., trapped ions or Rydberg atoms, or lattice bosons). In these settings, we further show that the optimal twist-untwist protocols asymptotically achieve 85% and 92% of the respective quantum Cram\'er-Rao bounds. We show that the error of a twist-untwist protocol can be decreased by a factor of $L$ without an increase in the noise of the spin measurement if the twist-untwist protocol can be noiselessly iterated as an $L$ layer quantum alternating operator ansatz.

An ab initio DFT study of the optical and magnetic properties of Mn doped GaFeO3

In this study, the effect of Mn substitution on the structural, magnetic, electronic and optical properties of GaFeO3 (GFO) were investigated with density functional theory (DFT). A detailed discussion on the magnetic exchange interaction was performed and new aspects like antiferromagnetic coupling strength and exchange coupling parameter were studied. GFO has an antiferromagnetic structure and spontaneous electric polarization in the ground state. The antiferromagnetic structure arises from the magnetic exchange interaction between Fe1 and Fe2 atoms via O atoms. Replacing the Fe1 atom with the Mn atom changes the magnetic exchange interaction in GFO and as a result alters the ground state properties of GFO. Structural investigations indicate that the lattice parameters and unit cell volume are increased with Mn substitution. Also, increasing the Mn concentration leads to an increment in the total spin magnetic moment because of the different magnetic moments of Fe and Mn atoms. This increase is accompanied by an antiferromagnetic to ferrimagnetic (AFM-FIM) transition. Furthermore, the antiferromagnetic coupling strength is decreased with the Mn substitution. Also, electronic investigations reveal the formation of new states around the Fermi surface in spin up channel after the substitution of Mn in the GFO host structure. These new states make possible optical transitions at energies less than the GFO band gap. The number of these new states is increased with increasing the Mn concentration. The imaginary component of the dielectric function, absorption coefficient, and real component of optical conductivity are increased with an increase in the Mn concentration in the energy range up to about 3 eV.

Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

In this work, the structural, electronic, and magnetic properties of the Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) (x = 0, 0.25, 0.5, 0.75, and 1) compounds are investigated using first-principles calculations. Crystallizing in fluorite structure, SrF\(_{2}\) is a magnetism-free indirect gap insulator with band gap of 11.61 eV as determined by the reliable mBJK functional. Mn substitution induces the magnetic insulator behavior as both spin configurations exhibit large band gaps with a strong spin-polarization. Specifically, spin-up energy gaps of 8.554, 7.605, 6.902, and 6.154 eV are obtained for Sr\(_{0.75}\)Mn\(_{0.25}\)F\(_{2}\), Sr\(_{0.5}\)Mn\(_{0.5}\)F\(_{2}\), Sr\(_{0.25}\)Mn\(_{0.75}\)F\(_{2}\), and MnF\(_{2}\), respectively. Whereas, the spin-down state shows larger values of 8.569, 8.864, 9.307, and 9.837 eV, respectively. Consequently, significant magnetization is induced and an integer total spin magnetic moment of 5 \(\mu_{B}\) is obtained, being produced mainly by the spin-up Mn-3d state. Finally, the formation enthalpy and cohesive energy are determined, which indicate good thermodynamic and structural stability of the studied materials. Results suggest that Mn substitution at the Sr-sites of SrF\(_{2}\) compound may be an efficient approach to create new magnetic materials to be used in the spintronic devices.

Quantum Circuits for the Preparation of Spin Eigenfunctions on Quantum Computers

The application of quantum algorithms to the study of many-particle quantum systems requires the ability to prepare wave functions that are relevant in the behavior of the system under study. Hamiltonian symmetries are important instruments used to classify relevant many-particle wave functions and to improve the efficiency of numerical simulations. In this work, quantum circuits for the exact and approximate preparation of total spin eigenfunctions on quantum computers are presented. Two different strategies are discussed and compared: exact recursive construction of total spin eigenfunctions based on the addition theorem of angular momentum, and heuristic approximation of total spin eigenfunctions based on the variational optimization of a suitable cost function. The construction of these quantum circuits is illustrated in detail, and the preparation of total spin eigenfunctions is demonstrated on IBM quantum devices, focusing on three- and five-spin systems on graphs with triangle connectivity.

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach.

In this article, we demonstrate that a first-order spin penalty scheme can be efficiently applied to the Slater determinant based Full-CI Quantum Monte Carlo (FCIQMC) algorithm, as a practical route toward spin purification. Two crucial applications are presented to demonstrate the validity and robustness of this scheme: the 1Δg ← 3Σg vertical excitation in O2 and key spin gaps in a [Mn3(IV)O4] cluster. In the absence of a robust spin adaptation/purification technique, both applications would be unattainable by Slater determinant based ground state methods, with any starting wave function collapsing into the higher-spin ground state during the optimization. This strategy can be coupled to other algorithms that use the Slater determinant based FCIQMC algorithm as configuration interaction eigensolver, including the Stochastic Generalized Active Space, the similarity-transformed FCIQMC, the tailored-CC, and second-order perturbation theory approaches. Moreover, in contrast to the GUGA-FCIQMC technique, this strategy features both spin projection and total spin adaptation, making it appealing when solving anisotropic Hamiltonians. It also provides spin-resolved reduced density matrices, important for the investigation of spin-dependent properties in polynuclear transition metal clusters, such as the hyperfine-coupling constants.

Combining Open-Shell Verdazyl Environment and Co(II) Spin-Crossover: Spinmerism in Cobalt Oxoverdazyl Compound.

The spin states of a Co(II) oxoverdazyl compound are investigated by means of wavefunction-based calculations. Within a ca. 233 K energy window, the ground state and excited states display a structure-sensitive admixture of low-spin SM =1/2 in a dominant high-spin SM =3/2 Co(II) ion as indicated by the localized molecular orbitals. The puzzling spin zoology that results from the coupling between open-shell radical ligands and a spin-crossover metal ion gives rise to this unusual scenario, which extends the views in molecular magnetism. In agreement with experimental observation, the low-energy spectroscopy is very sensitive to deformations of the coordination sphere, and a growing admixture of Co(II) low-spin is evidenced from the calculations. In analogy with mesomerism that accounts for charge delocalization, entanglement combines different local spin states to generate a given total spin multiplicity, a spinmerism phenomenon.

Effect of Co-doping on the structure, magnetic and electronic properties of Heusler alloys Mn2Fe1-xCoxGa (x = 0–1)

A series of Mn2Fe1-xCoxGa (x = 0–1) Heusler alloys was synthesized by melt-spinning method. The crystal structure, magnetic properties and electronic structure of them were investigated experimentally and theoretically. In undoped Mn2FeGa, a pure FCC phase is identified. The substitution of Co for Fe in Mn2Fe1-xCoxGa tends to stabilize the BCC Heusler phase, with the help of melt-spinning technique, single BCC Heusler phase was obtained within the range of × = 0.5–1.0. The FCC Mn2Fe1-xCoxGa are antiferromagnetic and their Néel temperatures TN decrease with Co-doping. But in BCC Mn2Fe1-xCoxGa, a ferromagnetic character is observed and the saturated magnetization Ms at 5 K increases rapidly with increasing Co content. First-principles calculations suggest that Co-doping can make the formation energy of Mn2Fe1-xCoxGa BCC phase more negative and increase the phase stability, which agrees well with the appearance of the BCC phase in the XRD pattern when Co content is high. This effect can be explained from the change of electronic structure with Co-doping. The calculated total spin moments of Mn2Fe1-xCoxGa increase from 1.04μB / f.u. for × = 0 to 2.01 μB / f.u. for × = 1, following the Slater-Pauling curve of M = Z −24. The Ms at 5 K agrees well with the theoretical results when × = 0.75–1.0. Calculations also suggest that Mn2Fe1-xCoxGa alloys all have 100% or quite high spin polarization ratio. All this makes them promising candidates for spintronic applications when Co content is high.

Stroboscopic quantum nondemolition measurements for enhanced entanglement generation between atomic ensembles

We develop a measurement operator formalism to handle quantum nondemolition (QND) measurement induced entanglement generation between two atomic gases. We first derive how the QND entangling scheme reduces to a positive operator-valued measure, and consider its limiting case when it can be used to construct a projection operator that collapses the state to a total spin projection state. We then analyze how a stroboscopic sequence of such projections made in the x and z basis evolves the initial wave function. Such a sequence of QND projections can enhance the entanglement between the atomic ensembles and makes the state converge towards a highly entangled state. We show several mathematical identities which greatly simplify the state evolution in the projection sequence and allow one to derive the exact state in a highly efficient manner. Our formalism does not use the Holstein-Primakoff approximation as is conventionally done, and treats the spins of the atomic gases in an exact way.

On a Class of Orthogonal-Invariant Quantum Spin Systems on the Complete Graph

AbstractWe study a two-parameter family of quantum spin systems on the complete graph, which is the most general model invariant under the complex orthogonal group. In spin $S=\frac {1}{2}$ it is equivalent to the XXZ model, and in spin $S=1$ to the bilinear-biquadratic Heisenberg model. The paper is motivated by the work of Björnberg, whose model is invariant under the (larger) complex general linear group. In spin $S=\frac {1}{2}$ and $S=1$ we give an explicit formula for the free energy for all values of the two parameters, and for spin $S>1$ for when one of the parameters is non-negative. This allows us to draw phase diagrams and determine critical temperatures. For spin $S=\frac {1}{2}$ and $S=1$, we give the left and right derivatives as the strength parameter of a certain magnetisation term tends to zero, and we give a formula for a certain total spin observable, and heuristics for the set of extremal Gibbs states in several regions of the phase diagrams, in the style of a recent paper of Björnberg, Fröhlich, and Ueltschi. The key technical tool is expressing the partition function in terms of the irreducible characters of the symmetric group and the Brauer algebra. The parameters considered include, and go beyond, those for which the systems have probabilistic representations as interchange processes.

PT phase transition in open quantum systems with Lindblad dynamics

We investigate parity-time ($\mathcal{PT}$) phase transitions in open quantum systems and discuss a criterion of Liouvillian $\mathcal{PT}$ symmetry proposed recently by Huber \textit{et al}. [J. Huber \textit{et al}., SciPost Phys. $\textbf{9}$, 52 (2020)]. Using the third quantization, which is a general method to solve the Lindblad equation for open quadratic systems, we show, with a proposed criterion of $\mathcal{PT}$ symmetry, that the eigenvalue structure of the Liouvillian clearly changes at the $\mathcal{PT}$ symmetry breaking point for an open 2-spin model with exactly balanced gain and loss if the total spin is large. In particular, in a $\mathcal{PT}$ unbroken phase, some eigenvalues are pure imaginary numbers while in a $\mathcal{PT}$ broken phase, all the eigenvalues are real. From this result, it is analytically shown for an open quantum system including quantum jumps that the dynamics in the long time limit changes from an oscillatory to an overdamped behavior at the proposed $\mathcal{PT}$ symmetry breaking point. Furthermore, we show a direct relation between the criterion of Huber \textit{et al}. of Liouvillian $\mathcal{PT}$ symmetry and the dynamics of the physical quantities for quadratic bosonic systems. Our results support the validity of the proposed criterion of Liouvillian $\mathcal{PT}$ symmetry.

Protection of edge transport in quantum spin Hall samples: spin-symmetry based general approach and examples

Understanding possible mechanisms, which can lead to suppression of helical edge transport in quantum spin Hall (QSH) systems, attracted huge attention right after the first experiments revealing the fragility of the ballistic conductance. Despite the very intensive research and the abundance of theoretical models, the fully consistent explanation of the experimental results is still lacking. We systematize various theories of helical transport with the help of the spin conservation analysis which allows one to single out setups with the ballistic conductance being robustly protected regardless of the electron backscattering. First, we briefly review different theories of edge transport in the QSH samples with and without the spin axial symmetry of the electrons including those theoretical predictions which are not consistent with the spin conservation analysis and, thus, call for a deeper study. Next, we illustrate the general approach by a detailed study of representative examples. One of them addresses the helical edge coupled to an array of Heisenberg-interacting magnetic impurities (MIs) and demonstrates that the conductance remains ballistic even if the time-reversal symmetry on the edge is (locally) broken but the total spin is conserved. Another example focuses on the effects of the space-fluctuating spin–orbit interaction on the QSH edge. It reveals weakness of the protection in several cases, including, e.g. the presence of either the U(1)-symmetric, though not fully isotropic, MIs or generic electron–electron interactions.

Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach

The development of new Nd-Fe-B permanent magnets continues to be a pressing matter for the transition to a green economy. Permanent magnets have become significant in applications of highly efficient energy conversion machines and devices. First-principles calculations have been performed by using the density function theory (DFT) within the generalized gradient approximation (GGA) to study the Nd2Fe14B magnets. The effects of Dy/La/Y on the electronic and magnetic properties of Nd2Fe14B permanent magnet with the site substitution mechanism were studied. The spin and the orbital magnetic moments of the Nd, Dy, Y, and La ion were found to be opposite to each other, which is in agreement with Hund’s rule. Moreover, the total orbital magnetic moment was found to be larger than that of the total spin magnetic moment. Y prefers the 4f site, while La on the other hand prefers the 4g site. The total magnetic moment of the Nd2Fe14B was in close agreement with the previous reported experimental value.