Synthesis and characterization of nanoscale composite particles formed by 2D layers of Cu-Fe sulfide and Mg-based hydroxide

We introduce here a multifunctional material composed of alternating atomic sulfide sheets close to CuFeS2 and Mg-based hydroxide ones (valleriite), which are assembled due to their electric charges of opposite sign. Valleriite particles of 50-200 nm in the lateral size and 10-20 nm thick were synthesized via a simple hydrothermal pathway using various concentrations of precursors and dopants, and examined with XRD, TEM, EDS, X-ray photoelectron spectroscopy, reflection electron energy loss spectroscopy (REELS), Mössbauer, Raman and UV-vis-NIR spectroscopies, magnetic, dynamic light scattering, zeta potential measurements. The electronic, magnetic and optical characteristics are found to be critically dependent of the charge (electron density) at the narrow-gap sulfide layers containing Cu+ and Fe3+ cations, and can be tuned via the composition of hydroxide part. Particularly, substitution of Mg2+ with Al3+ increases the negative charge of the hydroxide layers and reduces the content of Fe3+-OH centers (10-45% of total iron); the effects of Cr and Co dopants entering both layers are more complicated. Mössbauer doublets of paramagnetic Fe3+ detected at room temperature transform to several Zeeman sextets at 4.2 K; the hyperfine fields up to 500 kOe and complex magnetic behavior, but not pure paramagnetism or antiferromagnetism, were observed for valleriites with the higher positive charge of the sulfide sheets, probably due to the depopulation of the minority-spin 3d states of S-bonded Fe3+ ions. Aqueous colloids of valleriite show optical absorption at 500 - 750 nm, which, along with the peaks at the same energies in REELS, may arise due to quasi-static dielectric resonance involving the vacant Fe 3d band and being dependent on the composition of both layers too. These and other findings call attention to the of valleriites as a new rich family of 2D materials for a variety of potential applications.

Electronic, magnetic and optical properties of XScO3 (X=Mo, W) perovskites

The density functional theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the modified Becke–Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO3 and WScO3. Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO3 and WScO3 have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82 eV respectively. Moreover, they both show substantial integer magnetic moments of 3μB with 100% spin polarization typical to half metals. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.

Weyl fermions, Fermi arcs, and minority-spin carriers in ferromagnetic CoS2

Magnetic Weyl semimetals are a newly discovered class of topological materials that may serve as a platform for exotic phenomena, such as axion insulators or the quantum anomalous Hall effect. Here, we use angle-resolved photoelectron spectroscopy and ab initio calculations to discover Weyl cones in CoS2, a ferromagnet with pyrite structure that has been long studied as a candidate for half-metallicity, which makes it an attractive material for spintronic devices. We directly observe the topological Fermi arc surface states that link the Weyl nodes, which will influence the performance of CoS2 as a spin injector by modifying its spin polarization at interfaces. In addition, we directly observe a minority-spin bulk electron pocket in the corner of the Brillouin zone, which proves that CoS2 cannot be a true half-metal.

Electronic, Magnetic and Optical Properties of XScO3 (X=Mo, W) Perovskites

Density Functional Theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method with the Modified Becke-Johnson (mBJ) approximation is used to perform spin polarised calculations of the transition metal perovskites MoScO3 and WScO3. Both depict half metallic behaviour with semiconducting and metallic in the minority and majority spins respectively. MoScO3 and WScO3 have indirect R− Γ band gaps in the minority spin channels of 3.61 and 3.82eV respectively. Moreover, they both show substantial magnetic moments of 2.99μB. In addition, we calculate the dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients.

First principles calculations for electronic, optical and magnetic properties of full heusler compounds

For the investigation of structural, electronic, optical and magnetic properties of Co2CrZ (Z= In, Sb, Sn) compounds, we have used two different methods. One is based on full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k and second is pseudo potential method as implemented in Atomistic Tool Kit-Virtual NanoLab (ATK-VNL). These compounds show zero band gap in their majority-spin and minority-spin representing metallic behavior except the compound Co2CrSb, which is showing the band gap 0.54 eV in their minority-spin near the Fermi level and viewing 100% spin polarization; which is implemented in WIEN2k code. Further, the compound Co2CrSb has been found to be perfectly half-metallic ferromagnetic (HMF). However, above mentioned compounds shows zero band gap in ATK-VNL code. Calculations performed using WIEN2k code shows the magnetic moment of these compounds Co2CrZ (Z= In, Sb, Sn) 3.11, 5.00 and 4.00µB respectively. However, the respective magnetic moment of these compounds is found to be 3.14, 5.05 and 4.12µB in ATK-VNL code. Calculated magnetic moments have good agreement with the Slater-Pauling behavior. Optical properties play an important role to understand the nature of material for optical phenomenon and optoelectronics devices. Value of absorption coefficient and optical conductivity of Co2CrSb is greatest than other two compounds. From the absorption and reflection spectra relation, observations indicate that absorption and reflectivity are inversely proportional to each other.

Studi Teoritis Pembentukan Momen Magnetik pada Alloy half-Heusler Mn2Ge

Heusler alloyalloy is a subclass material that consists of transition metal compounds with fascinating magnetic properties due to their magnetic moment value that is still studied by many researchers due to their magnetic moment value that can be predicted using a simple calculation called Slater-Pauling rule (SP rule)s. According to the SP rule, when the total number of the valance electron gives a value of 18 (for half-Heusler alloy), the magnetic momen of this material is predicted by the value of 0 μB. By using this simple calculation, one can make material that have zero magnetic moment value. On the other hand, those this materials generally hasve halfhalf-metallic behavior in which the spin orientation only occurs on the one direction of either in the majority or minority spin channel. Starting from those issues, we propose a theoretical study to investigate the magnetic moment formation of halfhalf-Heusler alloyalloy Mn2Ge. Our results show that Mn2Ge have magnetic moment of 0.03 μB and show the halfhalf-metallic feature of Mn2Ge.

Shift of the collective mode of polarized graphene on a substrate using spin-sensitive response theory

The growing precision of optical and scattering experiments necessitates a better understanding of the influence of damping onto the collective mode of sheet electrons. As spin-polarized systems are of particular interest for spintronic applications, we here report spin-sensitive linear response functions of graphene, which give access to chargeand spin-density related excitations. We further calculate the reflectivity of graphene on an SiO2 surface, a setup used in s-wave scanning near-field microscopy. Increasing the partial spin-polarization of the graphene charge carriers leads to a significant broadening and shift of the plasmon mode, due to single-particle interband transitions of the minority spin carriers. We also predict an antiresonance in the longitudinal magnetic response function, similar to that of semiconductor heterostructures.

Unconventional superconductivity in 3d rocksalt transition metal carbides

Through calculation and analysis of the dynamic and electronic properties of 3d rocksalt transition metal carbides, we identify MnC as a novel material displaying ferromagnetic superconductivity mediated by minority-spin-triplet Cooper pairs.