First-principles study of structural, electronic and magnetic properties in Cd1−xFexS diluted magnetic semiconductors

In this paper, we report theoretical investigations of structural, electronic and magnetic properties of ordered dilute ferromagnetic semiconductors Cd_1−xFe_xS with x=0.25, 0.5 and 0.75 in zinc blende (B3) phase using all-electron full-potential linear muffin tin orbital (FP-LMTO) calculations within the density functional theory and the generalized gradient approximation. The analysis of band structures, density of states, total energy, exchange interactions and magnetic moments reveals that both the alloys may exhibit a half-metallic ferromagnetism character. The value of calculated magnetic moment per Fe impurity atom is found to be 4 μ_B. Moreover, we found that p-d hybridization reduces the local magnetic moment of Fe from its free space charge value of 4 μ_B and produces small local magnetic moments on Cd and S sites.     

Investigations of cobalt and carbon codoping in gallium nitride for spintronic applications

Extensive theoretical investigations have been carried out to study the ferromagnetic properties of transition metal doped wurtzite GaN using the Tight Binding Linear Muffin-tin Orbital (TBLMTO) method within the density functional theory. The present calculation reveals ferromagnetism in cobalt doped GaN when one gallium is replaced by cobalt in a 3×3×2 supercell of GaN, which gives rise to a cobalt concentration of 2.77%. The system is half-metallic with a magnetic moment of 4.0 μ_B. When Co is bonded with one carbon, there is a drastic decrease in magnetic moment and the system becomes metallic. When Co dimer is introduced via nitrogen which corresponds to the Co concentration of 5.5% the magnetic moment is 3.99 μ_B and the system is half-metallic. Same trend is observed when Co is bonded via nitrogen with unequal distance. When cobalt dimer is formed via carbon, the moment becomes 2.95 μ_B and it shows metallic character. For dimer via carbon with unequal distance, the moment is 3.0 μ_B and the system becomes semiconductor. For higher percentage of cobalt dopant the system shows metallic character. C and Co doped GaN samples have been synthesized experimentally and characterized with X-ray diffraction, transmission electron microscopy, micro-Raman and superconducting quantum interface device measurements. The observed results are correlated with the theoretical studies.     

Magnetic ordering above room temperature in the sigma-phase of Fe66V34

Magnetic properties of four sigma-phase Fe_100−xV_x samples with 34.4?x?55.1 were investigated by Mössbauer spectroscopy and magnetic measurements in the temperature interval 4.2-300 K. Four magnetic quantities, viz. hyperfine field, Curie temperature, magnetic moment and susceptibility, were determined. The sample containing 34.4 at% V was revealed to exhibit the largest values found up to now for the sigma-phase for average hyperfine field, 〈B〉=12.1 T, average magnetic moment per Fe atom, 〈μ〉=0.89 μ_B, and Curie temperature, T_C=315.3 K. The quantities were shown to be strongly correlated with each other. In particular, T_C is linearly correlated with 〈μ〉 with a slope of 406.5 K/μ_B, as well as 〈B〉 is so correlated with 〈μ〉, yielding 14.3 T/μ_B for the hyperfine coupling constant.     

Half-metallic ferrimagnetism in the Ti2CoAl Heusler compound

Density functional calculations performed on the Ti₂CoAl Heusler compound confirm it to be a half-metallic ferrimagnet with the spin-down energy gap of 0.49 eV. The Ti₂CoAl Heusler compound has a magnetic moment of 2 μ_B at the equilibrium lattice constant a=6.14 Å. The Ti₂CoAl Heusler compound is ferrimagnetic and maintains the half-metallic character having 100% polarization for lattice constants ranging between 5.85 and 6.44 Å.     

Magnetic properties of half-metallic semi Heusler Co1−xCuxMnSb compounds

A study of the half-metallic character of the semi Heusler alloys Co_1−xCu_xMnSb (0?x?0.9) is presented. We investigated the saturation magnetization M_S at temperatures from 5 K to room temperature and the temperature dependence of the DC magnetic susceptibility χ above Curie temperature T_C. The magnetic moments at 5 K, for most compositions are very close to the quantized value of 4 μ_B for Mn³⁺ ion, the compound with 90% Co substituted by Cu is still ferromagnetic with M_S (5 K)=3.78 μ_B/f.u. These results emphasize the role of Co atoms in maintaining the ferromagnetic order in the material. The Curie temperature is decreased from 476 K to about 300 K as the Cu content increases from 0% to 90%. Above T_C, the χ⁻¹ vs T curves follow very well the Curie–Weiss law. The effective moment μ_eff and paramagnetic Curie temperature θ are derived. A comparison between the values of M_S at 5 K and μ_eff shows a transition from localized to itinerant spin system in these compounds.     

Adsorption-induced magnetism properties in graphene

Using first-principles calculations, we investigate magnetic properties and electronic structures of graphene with H, N and P adsorptions. With a change in adsorption density from 1/50 to 1/162 a band gap changing from ∼1.2 to 0.1 eV emerges in a H-absorbed graphene, leading to the semiconducting graphene and showing ferromagnetism with the magnetic moment of the system changing from 0.76 to 0.42μ_B. The unpaired electrons in the absorbed N/P atoms are polarized and thus it exhibits magnetic moment per N/P atom changing from 0.38/0.20 to 0.60/0.14μ_B and metallic and half-metallic magnetism, respectively. The spin-polarized graphene system has a great application prospect in spintronics.     

Ferromagnetism at 300 K in spin-coated films of Co doped anatase and rutile-TiO2

Thin films of Ti_1−xCo_xO₂ (x=0 and 0.03) have been prepared on sapphire substrates by spin-on technique starting from metalorganic precursors. When heat treated in air at 550 and 700 °C, respectively, these films present pure anatase and rutile structures as shown both by X-ray diffraction and Raman spectroscopy. Optical absorption indicate a high degree of transparency in the visible region. Such films show a very small magnetic moment at 300 K. However, when the anatase and the rutile films are annealed in a vacuum of 1×10⁻⁵ Torr at 500 and 600 °C, respectively, the magnetic moment, at 300 K, is strongly enhanced reaching 0.36μ_B/Co for the anatase sample and 0.68μ_B/Co for the rutile one. The ferromagnetic Curie temperature of these samples is above 350 K.     

The magnetic map of NiMn alloy thin films on Co(0 0 1) and Co(1 1 1)

Following the experimental work of Groudeva-Zotova et al. [S. Groudeva-Zotova, D. Elefant, R. Kaltofen, D. Tietjen, J. Thomas, V. Hoffmann, C.M. Schneider, J. Magn. Magn. Mater. 263 (2003) 57] where the magnetic and structural characteristics of a bi-layer NiMn-Co exchange biasing systems was investigated, density functional calculations with generalized gradient corrections were performed on (Mn_0.5Ni_0.5)_n ordered alloy on Co(0 0 1) and one Mn_1−xNi_x monolayer on Co(1 1 1). For the Mn_0.5Ni_0.5 monolayer on Co(0 0 1), magnetic moments per surface atom of 0.65 μ_B and 3.76 μ_B were obtained for Ni and Mn, respectively. Those magnetic moments are aligned parallel to the total moment of Co(0 0 1). A complex behavior of the Mn moment in dependence of the thickness “n” is obtained for (Mn_0.5Ni_0.5)_n on Co(0 0 1). Investigations on Mn_1−xNi_x monolayer on Co(1 1 1) have shown that the crystallographic orientation does not modify significantly neither the magnetic moments of Mn and Ni atoms nor their ferromagnetic coupling with the Co(1 1 1) substrate, except for x = 0.66. For x = 0.66 the Mn sub-lattice presents an antiferromagnetic coupling leading to a quenching of the Ni magnetic moment.     

Magnetic and magneto-transport properties of double perovskite Ba2−xSrxFeMoO6 system

The structural magnetic and magneto-transport properties of double perovskite system Ba_2−xSr_xFeMoO₆ (0?x?1.0) prepared in bulk polycrystalline form are reported in this paper. X-ray diffraction analysis showed that samples are single phase and the lattice constants decreases with increase in the Sr content. The degree of Fe-Mo ordering has been found decreasing in the series with an increase in the Sr content. Parent compound Ba₂FeMoO₆ exhibits saturation magnetic moment value of 3.54 μ_B/f.u. at 85 K in a magnetic field of 6000 Oe. Temperature dependence of resistivity shows metallic behavior for all the samples. The magneto-resistance (MR) of the compound with x=0.4 is higher than that of the other samples. At room temperature this system shows a saturation magnetization value of 1.73 μ_B/f.u. and MR value of 7.08% (1 T). The observed variations in the structural and magnetic properties are attributed to the change of chemical pressure due to the substitution of Sr in place of Ba. The effect of antisite disorder (ASD) defects on magneto-transport properties is studied in more detail.     

Half-metallicity in the full-Heusler Co2ScP compound: A density functional study

The electronic structure and magnetic properties of the Heusler compound Co₂ScP have been investigated by the generalized gradient approximation based on density functional theory. The results show that the ground state phase of the Co₂ScP compound possesses AlCu₂Mn-type crystal structure and exhibits half-metallic ferrimagnetism. The total spin moment is 2 μ_B at the equilibrium lattice constant a₀=5.83 Å, which agrees with the Slater–Pauling rule. The spin-up electrons are metallic, but the spin-down bands are semiconductor with a gap of 0.55 eV, and the spin-flip gap is of 0.07 eV.     

Half-metallic properties in rocksalt and zinc-blende M N (M=Na, K): A first-principles study

Pseudopotentials and plane-wave basis set method is used to investigate the electronic structure and magnetic properties for state-of-the-art zinc-blende and rocksalt M N (M=K, Na) alloys. We find that these compounds exhibit half-metallic characters with an integer magnetic moment of 2.00μ_B. The half-metallic properties result from a fully spin-polarization of s and p states. The origin of energy gap mainly comes from the hybridization both s and p states. Total energies calculations indicate the rocksalt phase is lower in energy than the zinc-blende one. The difference of total energy are about 0.035 Ry per formula unit for KN and NaN, respectively. For these compounds, Slater-Pauling curve M_t=(Z_t−4) (in μ_B unit) is obeyed between valence electrons and total magnetic moment. Meanwhile, we also find the preservation of half metallic characters when the lattice parameter is moderate compressed.     

Theoretical investigation on structural, magnetic and electronic properties of ferromagnetic GdN under pressure

The tight-binding linear muffin tin orbital (TB-LMTO) method within the local density approximation is used to calculate structural, electronic and magnetic properties of GdN under pressure. Both nonmagnetic (NM) and magnetic calculations are performed. The structural and magnetic stabilities are determined from the total energy calculations. The magnetic to ferromagnetic (FM) transition is not calculated. Magnetically, GdN is stable in the FM state, while its ambient structure is found to be stable in the NaCl-type (B₁) structure. We predict NaCl-type to CsCl-type structure phase transition in GdN at a pressure of 30.4 GPa. In a complete spin of FM GdN the electronic band picture of one spin shows metallic, while the other spin shows its semiconducting behavior, resulting in half-metallic behavior at both ambient and high pressures. We have, therefore, calculated electronic band structures, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments for GdN in the B₁ and B₂ phases. The magnetic moment, equilibrium lattice parameter and bulk modulus is calculated to be 6.99 μ_B, 4.935 Å and 192.13 GPa, respectively, which are in good agreement with the experimental results.     

First-principles study of electronic structure and magnetic properties of doped SnO2 (rutile) with single and double impurities

Using the augmented spherical wave method, the electronic structure and magnetic properties of the rutile SnO₂ doped with single and double impurities: Sn_1−xMn_xO₂, Sn_1−xW_xO₂, and Sn_1−2xMn_xW_xO₂ with x=0.0625, have been studied. The scalar-relativistic implementation with a generalized gradient approximation functional has been used for treating the effects of exchange and correlation. The ground state of Mn-, and W-doped SnO₂ systems have a total magnetic moments of 3 and 2 μ_B, respectively. The half-metallic nature appears in Sn_1−2xMn_xW_xO₂, which makes them suitable as spintronic systems with total magnetic moment of 5 μ_B. The advantages of doping SnO₂ with double impurities are investigated in this work. The total moment of the system, the local magnetic moments of the impurities, and their oxidation states are also discussed. Since there are two possible couplings between the impurities, we studied both configurations (ferromagnetic and antiferromagnetic) for double-impurities-doped SnO₂. Magnetic properties and interatomic exchange have been computed for various distances between Mn and W. The indirect exchange between double impurities has similarities with the Zener mechanism in transition metal oxides. Based on the interaction between localized moments, via hybridization between impurities orbitals with the host oxygen, a double exchange mechanism is proposed to explain the ferromagnetism of our system.     

Strain-dependent electronic and magnetic of Co-doped monolayer of WSe2

We perform first-principles calculation to investigate electronic and magnetic properties of Co-doped WSe₂ monolayer with strains from −10% to 10%. We find that Co can induce magnetic moment about 0.894 μ_B, the Co-doped WSe₂ monolayer is a magnetic semiconductor material without strain. The doped system shows half-metallic properties under tensile strain, and the largest half-metal gap is 0.147 eV at 8% strain. The magnetic moment (0.894 μ_B) increases slightly from 0% to 6%, and jumps into about 3 μ_B at 8% and 10%, which presents high-spin state configurations. When we applied compressive strain, the doped system shows a half-metallic feature at −2% strain, and the magnetic moment jumps into 1.623 μ_B at −4% strain, almost two times as the original moment 0.894 μ_B at 0% strain. The magnetic moment vanishes at −7% strain. The Co-doped WSe₂ can endure strain from −6% to 10%. Strain changes the redistribution of charges and magnetic moment. Our calculation results show that the Co-doped WSe₂ monolayer can transform from magnetic semiconductor to half-metallic material under strain.     

Interatomic exchange in Mn-doped III-V semiconductors

Density-functional calculations are used to determine the electronic structure and magnetic properties of dilute magnetic semiconductors with the composition X_1−xMn_xN (X=Al, Ga, In, x=6.25% and 12.5%). Emphasis is on the interatomic exchange as a function of the Mn-Mn distance. Our superlattice calculations show that the Mn dopants are spin-polarized with a half-metallic band gap and a magnetic moment of 4 μ_B per Mn atom at x=6.25 and 12.5%. The Mn (3d) bands lie in the band gap but partially hybridize with valence band or N 2p electrons, depending on the group-III element and on the spin direction. To calculate the exchange interaction parameters J_ij, we have used a Green-function approach. The interaction between Mn atoms extends over several interatomic interactions and is mediated by nitrogen (2p) electrons. The exchange is always ferromagnetic and largest for the first nearest neighbors, but substantial ferromagnetic interactions persist over Mn-Mn distances up to sixth nearest neighbors in the considered supercell.     

Half-metallic antiferromagnetism in the ordered Cr1 − xCaxSb alloy from first-principles calculations

Compared to half-metallic ferromagnets, half-metallic antiferromagnets (precisely called half-metallic fully compensated ferrimagnets) are more promising candidates for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Using the first-principles calculations, we have systematically investigated the electronic and magnetic properties of the ordered Cr_1 − xCa_xSb alloy. It is found that Cr_1 − xCa_xSb with x=0.125, 0.25, 0.5 and 0.75 all are half-metals like zinc-blende CrSb and CaSb. Interestingly, Cr_0.25Ca_0.75Sb is a half-metallic antiferromagnet with complete spin polarization, and the half-metallic antiferromagnetism is robust against the lattice compression and expansion and the choice of electronic exchange and correlation functional.     

A first-principle study of half-metallic ferrimagnetism in the Ti2CoGa Heusler compound

Electronic structure calculations based on density functional (DFT) theory within the generalized gradient approximation (GGA) for the Ti₂CoGa Heusler compound have been performed using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. The electronic band structures and density of states of the Ti₂CoGa compound show that the spin-up electrons are metallic, but the spin-down bands have a gap of 0.5 eV, resulting in stable half-metallic ferrimagnetic behavior with a magnetic moment of 2μ_B.     

Magnetism of single-walled silicon carbide nanotubes doped by boron,nitrogen and oxygen

We calculated, using spin polarized density functional theory, the electronic properties of zigzag (10,0) and armchair (6,6) semiconductor silicon carbide nanotubes (SiCNTs) doped once at the time with boron, nitrogen, and oxygen. We have looked at the two possible scenarios where the guest atom X (B, N, O), replaces the silicon X_Si, or the carbon atom X_C, in the unit cell. We found that in the case of one atom B @ SiCNT replacing a carbon atom position annotated by B_C exhibits a magnetic moment of 1 μ_B/cell in both zigzag and armchair nanotubes. Also, B replacing Si, (B_Si), induce a magnetic moment of 0.46 μ_B/cell in the zigzag (10,0) but no magnetic moment in armchair (6,6). For N substitution; (N_C) and (N_Si) each case induce a magnetic moment of 1 μ_B/cell in armchair (6,6), while N_Si give rise to 0.75 μ_B/cell in zigzag (10,0) and no magnetic moment for N_C. In contrast the case of O_C and O_Si did not produce any net magnetic moment in both zigzag and armchair geometries.     

First-principles study of half-metallic ferromagnetism in Zn1−xCrxSe

The first-principles full-potential linearized augmented plane-wave method within the generalized gradient approximation for the exchange-correlation functional is used to investigate the structural, electronic and magnetic properties of Zn_1−xCr_xSe (x=0.25, 0.5, 0.75 and 1.0). We find that Zn_1−xCr_xSe exhibits a half-metallic characteristic, and the ferromagnetic state is more favourable in energy than the antiferromagnetic state. The calculated total magnetic moment of Zn_1−xCr_xSe per Cr atom is 4.00 μ_B, which mainly arises from the Cr atom with a little contribution from the Se and Zn atoms. Furthermore, the robustness of half-metallicity with respect to the variation of lattice constants of Zn_1−xCr_xSe is discussed.     

Electronic structure and magnetism in full-Heusler compound Mn2ZnGe

The first-principle calculations within density functional theory are used to investigate the electronic structure and magnetism of the Mn₂ZnGe Heusler alloy with CuHg₂Ti-type structure. The half-metallic ferrimagnets (HMFs) in Mn₂ZnGe are predicted. The energy gap lies in the minority-spin band for the Mn₂ZnGe alloy. The calculated total spin magnetic moment is −2μ_B per unit cell for Mn₂ZnGe alloy, the magnetic moments of Zn and Mn(B) are antiparallel to that of Mn(A), and we also found that the half-metallic properties of Mn₂ZnGe are insensitive to the dependence of lattice within the wide range of 5.69 and 5.80 Å where exhibiting perfect 100% spin polarization at the Fermi energy.