A Novel Theoretical Investigation of Electronic Structure and Half-Metallic Ferromagnetism in 3d (V)-Doped InP for Spintronic Applications

We have investigated the electronic structure and half-metallic ferromagnetic properties of vanadium (V)-doped InP indium phosphide in the zinc blende structure as ternary In _1?x V _x P compounds at concentrations x = 0.25, 0.5, and 0.75 of V, using first-principles calculations of density functional theory with generalized gradient approximation functional of Wu and Cohen (GGA-WC). It is found that In _0.75 V _0.25P, In _0.5 V _0.5P, and In _0.25 V _0.75P compounds depicted a half-metallic (HM) ferromagnetic character with spin polarization of 100 % at Fermi level. The HM ferromagnetic behavior is confirmed by the integral Bohr magneton of total magnetic moment of 2 μ _B per V atom of In _1?x V _x P, which mainly arises from the 3d (V) states along with less important contributions of induced local magnetic moments at In and P sites. Therefore, the In _1?x V _x P material seems to be potential candidate for possible semiconductor spintronics applications.     

First-Principle Study of Electronic and Half-Metallic Ferromagnetic Properties of Vanadium (V)-Doped Cubic BP and InP

In this study, we use the first-principle calculations of density functional theory with gradient generalized approximation of Wu–Cohen to investigate the doping effect of vanadium impurity on structural, electronic and magnetic properties of In_1?x V _x P and B_1?x V _x P alloys at various concentrations x = 0.0625, 0.125 and 0.25. Owing to the metallic nature of majority spin and semiconducting minority spin, the In_1?x V _x P compounds exhibit a half-metallic character with total magnetic moments of 2 μ _B, while the B_1?x V _x P has metallic nature for all concentrations. The results of exchange parameters revealed that exchange coupling between vanadium atoms and the conduction band is ferromagnetic, confirming the magnetic feature of In_1?x V _x P and B_1?x V _x P. From our findings, we have predicted that the In_1?x V _x P alloys seem to be potential materials for spintronics.     

Ferromagnetism in Fe-doped BaTiO<Subscript>3</Subscript> Ceramics

Polycrystalline samples of BaTi_1?xFe_xO₃ (x = 0.00–0.30) are prepared by solid-state reaction method and their structural and magnetic properties are studied. Detailed investigation of XRD patterns reveal the coexistence of tetragonal (space group P4mm) and hexagonal phases (space group P6 ₃/mmc) for x ≥ 0.1. Magnetic measurements reveal room-temperature ferromagnetism in x = 0.15–0.3 samples, and their ferromagnetic transition temperature increases from 397 K for x = 0.15 to 464 K for x = 0.3. The initial magnetization curves for x = 0.15–0.3 are analyzed in terms of bound magnetic polaron (BMP) model. The analysis of susceptibility data in the paramagnetic region by Curie-Weiss law confirms the ferromagnetic transition for x ≥ 0.15 and the effective magnetic moment systematically increases with increase in Fe concentration.     

Ab Initio Study of Structural,Electronic, and Magnetic Properties of $\mathrm {A}_{1-x}^{\text {III}}$MnxBVI: In1−xMnxS-Diluted Magnetic Semiconductor

First-principles density functional calculations on the new class of diluted magnetic semiconductor \(A_{1-x}^{III}{Mn}_{x}B^{VI}\) In_1?x Mn _x S for x =?0.25 and 0.5 are investigated to study the structural, electronic, and magnetic properties, employing the full-potential linearized augmented plane wave method. Electronic band structures and density of states revealed a half-metallic character of In_1?x Mn _x S and show the stability of anti-ferromagnetic states as compared with ferromagnetic states. The calculated exchange constants J _dd are in good agreement with experimental and theoretical results on magnetic properties of single crystalline \(\mathrm {A}_{1-x}^{\text {III}}{\text {Mn}}_{x}\mathrm {B}^{\text {VI}}\) in the anti-ferromagnetic case. Our predicated calculations on the s,p-d exchange constants N ₀ α and N ₀ β show that they are lower than in \(\mathrm {A}_{1-x}^{\text {II}}{\text {Mn}}_{x}\mathrm {B}^{\text {VI}}\) DMS. The local environment is found tetrahedral as in the II–VI DMS and other (III,Mn) VI compounds. The total magnetic moment for In_1?x Mn _x S for different concentrations is in accordance with the exact value 5 μ _B and comes mainly from impurity Mn. The local magnetic moments of Mn ions are reduced from their free space charges values due to the p-d hybridization which produces small magnetic moments on the nonmagnetic In and S sites. The Curie temperature of In_1?x Mn _x S is calculated within the mean field approximation and compared with other DMS systems.     

Study of Half-Metallic Ferromagnetism in Be0.75Ti0.25Y (Y = S,Se, and Te) Using Ab Initio Calculations: Potential Candidate for Spintronic Devices

The structural, elastic, electronic, and magnetic properties of Be_0.75Ti_0.25Y (Y = S, Se, and Te) have been investigated to understand their potential applications in spintonic devices. Crystals of BeS, BeSe, and BeTe, individually doped with Ti with a dopant concentration of x = 0.25, have been evaluated by using full-potential linearized augmented plane-wave plus local orbital method within the framework of density functional theory. We employed the Wu–Cohen generalized gradient approximation for optimizing the crystal structure and evaluating elastic properties. In order improve bandgap values and optical parameters, the modified Becke and Johnson (mBJ) potential has been employed. The theoretical investigation of band structure and density of states confirms the half-metallic ferromagnetic nature of these compounds. The elastic constants are calculated by the charpin method which shows that the compounds under consideration are brittle and anisotropic. Moreover, it is noted that tetrahedral crystal field splits the 3d state of Ti into triple degenerate t_2g and double degenerate e_g states. The exchange splitting energies Δ _x (d) and Δ _x (pd) and exchange constants (N ₀ α) and (N ₀ β) are predicted from triple degenerate t_2g states, and negative values of N ₀ β justify that the nature of effective potential is more attractive in spin down case rather than that in the spin up case. We also find the crystal field splitting (ΔE _crystal = E _t2g?E _eg) energy and reduction of the local magnetic moment of Ti from its free space charge value and creation of small local magnetic moments on the non-magnetic Be, S, Se, and Te sites by p–d hybridization.     

Investigations on Magnetic Properties of Cr-Doped LiZnAs by First-Principle Calculations

First-principle calculations were performed to investigate the electronic structures and magnetic properties of Cr-doped LiZnAs. The Cr-doped LiZnAs system with Cr concentration of 6.25 % should be nonmagnetic, while the system favors spin-polarized ground states with Cr-doped concentration up to 12.5 %. The magnetic coupling results show that Cr-doped LiZnAs prefer the ferromagnetic stable state. The ferromagnetic interactions in the Cr–Cr pair can be attributed to the p-d exchange interactions as Cr_↑–As_↓–Cr_↑. The calculations on the formation energies of vacancies reveal that V _Li requires a much lower energy than V _Zn and V _As. V _Li, V _Zn, and V _As can induce ferromagnetism in Cr-doped LiZnAs.     

Effect of spin polarization on the structural properties and bond hardness of Fe<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>B (<Emphasis Type="Italic">x</Emphasis> = 1, 2, 3) compounds first-principles study

In this paper, spin and non-spin polarization (SP, NSP) are performed to study structural properties and bond hardness of Fe _x B (x = 1, 2, 3) compounds using density functional theory (DFT) within generalized gradient approximation (GGA) to evaluate the effect of spin polarization on these properties. The non-spin-polarization results show that the non-magnetic state (NM) is less stable thermodynamically for Fe _x B compounds than spin-polarization by the calculated cohesive energy and formation enthalpy. Spin-polarization calculations show that ferromagnetic state (FM) is stable for Fe _x B structures and carry magnetic moment of 1.12, 1.83 and 2.03 μB in FeB, Fe₂B and Fe₃B, respectively. The calculated lattice parameters, bulk modulus and magnetic moments agree well with experimental and other theoretical results. Significant differences in volume and in bulk modulus were found between the ferromagnetic and non-magnetic cases, i.e., 6.8, 32.8%, respectively. We predict the critical pressure between ferromagnetic and non-magnetic phases. The model for hardness calculation using Mulliken population coupled to semi-empirical hardness theory proved effective in hardness prediction for the metal borides which agree well with the experimental values. These results would help to gain insight into the spin-polarized effect on the structural and bond hardness.     

Microstructure and properties of the Ba<Subscript>0.75−x</Subscript>Ca<Subscript>x</Subscript>La<Subscript>0.25</Subscript>Fe<Subscript>11.6</Subscript>Co<Subscript>0.25</Subscript>Ti<Subscript>0.15</Subscript>O<Subscript>19</Subscript> hexaferrites

In the case of Ti⁴⁺ remain unchanged, the Ca²⁺ substituted Ba_0.75?xCa_xLa_0.25Fe_11.6Co_0.25Ti_0.15O₁₉ (0?≤?x?≤?0.05) were prepared by conventional solid-state reaction method at temperature of 1280 °C. A ball-to-power weight ratio of 10:1. Their crystal structure and magnetic properties were mainly investigated. The results show that the single magnetoplumbite phase structure transformed into the multiphase structure. Meanwhile, the small amount of α-Fe₂O₃ phase existed in M-type phase. The micrographs were observed by a field emission scanning electron microscopy (SEM). Vibrating sample magnetometer (VSM) was used to analyze the magnetic properties. The saturation magnetization (M _s ) first increases then decreases when x from 0 to 0.03. But, when x from 0.03 to 0.05, the saturation magnetization (M _s ) first increases then decreases too. The maximum value is at x?=?0.04 (M _s ?=?70.73 emu/g). The value of coercivity (H _c ) first increases then decreases when x from 0 to 0.04. But, the value increased when x from 0.04 to 0.05. The maximum value is at x?=?0.02 (H _c ?=?1691 Oe).     

Electric-field effect on crystal growth in the Li<Subscript>3</Subscript>PO<Subscript>4</Subscript>-Li<Subscript>4</Subscript>GeO<Subscript>4</Subscript>-Li<Subscript>2</Subscript>MoO<Subscript>4</Subscript>-LiF system

We have studied the electric-field effect on crystallization processes in the Li₃PO₄-Li₄GeO₄-Li₂MoO₄-LiF system. In zero field, Li_3+x P_1?x Ge _x O₄ (x = 0.31) crystals were grown on the cathode under the conditions of this study. At low applied voltages (≤ 0.5 V), we obtained Li₂MoO₄, Li₂GeO₃, and Li_1.3Mo₃O₈. In the range V = 0.5–1 V, crystals of Li_3+x P_1?x Ge _x O₄ solid solutions with x = 0.17, 0.25, 0.28, 0.29, and 0.36 were obtained. An applied electric field was shown to reduce the melting temperature of the starting mixtures and the crystallization onset temperature.     

Synthesis,structure, and magnetic properties of rare-earth-doped Ni<Subscript>0.75</Subscript>Zn<Subscript>0.25</Subscript>Fe<Subscript>2</Subscript>O<Subscript>4</Subscript> nickel zinc ferrite

We have developed processes for the synthesis of Ni_0.75Zn_0.25Fe_2–xLn_xO₄ ferrite solid solutions with the spinel structure and investigated the effect of the rare-earth elements Nd, Gd, Yb, and Lu on the chemical composition, extent, lattice parameters, and magnetic properties of the solid solutions. The results demonstrate that rare-earth solubility in the parent spinel reaches ≈2.5 at %, which leads to changes in the magnetic characteristics of the material, in particular in its saturation magnetization M_s, T_C, and coercive force H_c.     

Lanthanum Concentration Effect of Magnetocaloric Properties in La<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>MnO<Subscript>3−<Emphasis Type="Italic">δ</Emphasis></Subscript>

Magnetocaloric properties of La _x MnO _3?δ films in the composition range 0.75 ≤ x ≤ 1 near phase transition from a ferromagnetic to a paramagnetic state were investigated. For x > 0.75 composition, it is showed that the increasing of La concentration improves magnetocaloric properties. It is also showed that post-annealing films in O ₂ improves magnetocaloric effect. The magnetocaloric properties are affected by Mn ⁺³/Mn ⁺⁴ ratios, which can be varied either by changing La concentration or varying the oxygen content in the La _x MnO _3?δ system. Moreover, La _x MnO _3?δ films can be used as a working material of an apparatus based on the active magnetic regenerator cycle that cools hydrogen gas.     

Inhomogeneous State of the Bi<Subscript>2</Subscript>Te<Subscript>3</Subscript> Doped with Manganese

Basing on electron spin resonance (ESR) data for Bi₂Te₃ doped by Mn ions we argue that this compound can be inhomogeneous and consists of two components with the different structures. Its main phase Bi _2?x Mn _x Te ₃ is intertwined with the microscopical inclusions of MnBi phase. The integral volume of these intermetal clusters is less than 1 % but nevertheless they exert the serious impact on the dynamic magnetic properties of the entire system. These inclusions are ferromagnetic with the Curie temperature of 630 K, while the main bulk phase Bi _2?x Mn _x Te ₃ has x= 0.05 orders at T _c= 10 K (qualitatively this twophase picture is valid not only for this given x). Below this temperature two ferromagnetic phases coexist. Since the integral spontaneous polarization in MnBi phase is averaged out due to its random orientations in different clusters the time-reversal symmetry of Bi ₂Te ₃ doped by Mn ions is violated only at the low-temperature ferromagnetic transition.     

Electronic Structure and Magnetic Interactions in Ti-Doped and Ti-V<Subscript>O</Subscript>-Co-Doped <Emphasis Type="Italic">β</Emphasis>-Ga<Subscript>2</Subscript>O<Subscript>3</Subscript> from First-Principles Calculations

Based on first-principles calculation method, the electronic structure and magnetic interactions of Ti-doped β-Ga₂O₃ and Ti-V_O-co-doped in β-Ga₂O₃ have been investigated. The calculated results indicate that Ti atom tends to substitute the Ga atom at the octahedral coordinated site and the doped system prefers spin-polarized state. The magnetic moment of Ti-doped β-Ga₂O₃ is 0.546 μ _B per cell, which mainly arises from Ti 0.48 μ _B. The origin of ferromagnetism in Ti-doped β-Ga₂O₃ can be explained by a double-exchange mechanism. When a V_O defect is introduced into Ti-doped β-Ga₂O₃, the magnetic moment increases and the ferromagnetic coupling between Ti atoms is strengthened. The influence of V_O defect on ferromagnetic properties of Ti-doped β-Ga₂O₃ comes from the enhancement of hybridization between Ti-3d and O-2p states.     

LDA + U Study of Induced Half Metallicity in Cr-Doped GaN

Half-metallic ferromagnetism in the Ga_{1 ? x}Cr _x N compound at different concentrations, x = 25, 12.5 and 6.25 %, have been investigated using density functional theory as implemented in code Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) using LDA + U as exchange-correlation (XC) potential, to find out the possibility of new diluted DMSs. The outcomes reveal that transition metal atom (Cr) doping in GaN induces ferromagnetism. The 3d levels of the TM ion originate a half-metallic gap at the Fermi level in the majority spin channel for all concentrations. Moreover, diluted magnetic semiconductor compounds retain the half-metallic nature at all concentrations, i.e., x = 0.25, 0.125 and 0.0625, with 100 % spin polarization at the Fermi level (E _F). The total magnetic moment of these compounds is due to Cr-3d states, and the existence of a small magnetic moment on Ga and N, non-magnetic atoms, for all doping concentrations is a consequence of p-d hybridization of Cr-d and N-p states. The calculated values of s-d exchange constant N α and p-d exchange constant N βconfirm the ferromagnetic character of the Cr-doped GaN compound.     

Electronic and Magnetic Properties of MnSb Compounds

The self-consistent ab initio calculations, based on density functional theory (DFT) approach and using full-potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the MnSb compounds. Polarized spin and spin-orbit coupling are included in calculations within the framework of the ferromagnetic state between two adjacent Mn atoms. The ferromagnetic energy of MnSb systems is obtained. Magnetic moment considered to lie along the (001) axes are computed. The exchange interactions between the magnetic atoms Mn–Mn in MnSb are given using the mean field theory. Obtained data from ab initio calculations are used as input for the high-temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The HTSEs of the magnetic susceptibility of the magnetic moments in MnSb (m _Mn) is given up to the tenth order series in (x = J ₁(Mn–Mn)/ k _B T). The critical temperature T _C is deduced by HTSEs of the magnetic susceptibility series combined with the Padé approximation method. The critical exponent γ associated with the magnetic susceptibility is deduced as well.     

Effect of Co substitution on magnetic and magnetocaloric properties in multiferroic hexagonal YMnO<Subscript>3</Subscript>

Polycrystalline YMn_1?x Co _x O₃ with x ranging from 0 to 0.1 was synthesized by solid-state reaction method. The magnetic and magnetocaloric properties were investigated by superconducting quantum interference design magnetometer. With the increasing of Co-doping, the YMn_1?x Co _x O₃ shows complex magnetic properties, including the existence of ferromagnetic component and spin glass state. The Curie temperature and maximum magnetic entropy change are also strongly dependent on Co content. Those results were ascribed to the complex mixed valence characteristics of Mn ions originated from the Co-doping.     

Crystal Structures and Magnetic Properties of the Co2Mn1−x V x Sb (0 ≤ x ≤ 1) Heusler Compounds

Crystal structure and magnetic properties of the Co₂Mn_1?x V _x Sb (0 ≤ x ≤ 1) Heusler compounds have been studied by X-ray powder diffraction (XRD), magnetometric measurements, and full-potential linearized augmented plane wave (FP–LAPW) method. All compounds crystallize in a cubic Cu₂MnAl-type crystal structure with the space group Fm–3m. The samples for x<0.8 have the Curie temperatures above room temperature, while the Curie temperature is observed at 68 K for the sample with x = 0.8. The saturation magnetization at 5 K decreases linearly with increasing vanadium concentration x. The values of the saturation magnetization obtained by FP–LAPW–local density approximation (LDA) calculations are in better agreement with the experimental results compared with the results obtained by FP–LAPW–generalized gradient approximation (GGA) calculations.     

Structural investigation of V<Subscript>2</Subscript>O<Subscript>5</Subscript>–P<Subscript>2</Subscript>O<Subscript>5</Subscript>–K<Subscript>2</Subscript>O glass system with antibacterial potential

The xV₂O(1?x)[0.8 P₂O₅ ? 0.2 K₂O] glass system with 0 ≤ x ≤ 50 mol% was prepared and the structural changes induced in these glasses by increasing the vanadium oxide content were investigated by IR and ESR spectroscopies. The dual behaviour role of V₂O₅ oxide, as network modifier (for x ≤ 10 mol%) and the network former (x ≥ 20 mol%), as a consequence of phosphate network depolymerization and P–O–V and V–O–V linkages appearance was also highlighted. The antibacterial effect of the glasses with x ≤ 20 mol% V₂O₅ content was tested by optical density (OD) measurements. A linear correlation between the amount of vanadium and the antibacterial effect was evidenced.     

Critical Behavior of La<Subscript>0.67</Subscript>Ba<Subscript>0.33</Subscript>Mn<Subscript>0.95</Subscript>Fe<Subscript>0.05</Subscript>O<Subscript>3</Subscript> Manganite

The critical behavior of perovskite manganite La_0.67Ba_0.33Mn_0.95Fe_0.05O₃ at the ferromagnetic–paramagnetic has been analyzed. The results show that the sample exhibited the second-order magnetic phase transition. The estimated critical exponents derived from the magnetic data using various such as modified d’Arrott plot Kouvel–Fisher method and critical magnetization M(T _C, H). The critical exponents values for the La_0.67Ba_0.33Mn_0.95Fe_0.05O₃ are close to those expected from the mean field model β = 0.504 ± 0.01 with T _C = 275661 ± 0.447 (from the temperature dependence of the spontaneous magnetization below T _C ), γ = 1.013 ± 0.017 with T _C = 276132 ± 0.452 (from the temperature dependence of the inverse initial susceptibility above T _C ), and δ = 3.0403 ± 0.0003. Moreover, the critical exponents also obey the single scaling equation of M(H, ε) = |ε| ^β f _±(H/|ε| ^β+γ ).     

Theoretical Study of Electronic,Magnetic, and Optical Response of Fe-doped ZnS: First-Principle Approach

In this study, we demonstrate Zn_1?x Fe _x S (x = 0.0, 0.25, 0.50, 0.75, and 1.0) device applications by reporting electronic, magnetic, and optical properties, computed with Wien2k software, using density functional theory (DFT). The modified Becke and Johnson (mBJ) potential has been applied to accurately determine the material band gap. The presence of half-metallic ferromagnetism (HMF) is demonstrated. Moreover, the observed ferromagnetism is justified in terms of various splitting energies and the exchange constants. The Fe magnetic moment decreases from 4.0 μ _B due to the strong p ? d hybridization. A complete set of various optical parameters is also presented. The variation in the calculated static dielectric constant, due to Fe doping, is inversely related to the band gap that verifies Penn’s model. Moreover, the band gap of ZnS is tunable by the Fe doping, from ultraviolet to visible regions, depicting that the materials are appropriate for optoelectronic devices.