Mxene Monolayer Mn2ZnN2: A Promising Robust Intrinsic Half-metallic Nanosheet

Two-dimensions half-metallic ferromagnet is more promising in spintronics. In recent years, the half-metallicity and the magnetic properties of the Mxene materials have been the research hotspot of new materials due to their unique crystal characteristics and wide promising applications. In this paper, the geometric structure of the Mxene nanosheet Mn2ZnN2 was optimized, and then its electric and magnetic properties were studied by the first principles calculations. Results show that the Mxene nanosheet Mn2ZnN2 is possibly a kind of robust intrinsic half-metallic nanosheet with the integer magnetic moment 6.00 μB per unit. Its half-metallic character and the magnetic moment mainly come from the spin-polarized Mn-ions induced by the crystal field. If the absolute compression stain is lower 3.0 %, its half-metallicity remains well and the magnetic moment per unit is always 6.00 μB, indicating its half-metallicity and magnetic properties are stable to some extent. More importantly, removing an electron from this nanosheet, its magnetic moment per unit increases from 6.00 μB to 9.00 μB and the half-metallic energy gap of its spin-down subband increase evidently, showing that removing a charge from the nanosheet may improve evidently its half-metallicity and magnetic properties. Therefore, this nanosheet may be one of preferred spintronic electrode materials.

Optical Conductivity of Colossal Magnetoresistance Manganites

<p>The colossal magnetoresistance manganites are a group of materials whose unusual physical properties are a symptom of strongly interacting electrons and phonons. In order to elucidate some of these electronic and vibrational properties, an infrared optical investigation of manganites with a broad range of physical characteristics has been performed. Temperature-dependent normal incidence reflectivity measurements have been made on two samples of manganites, in the energy range of 60 cm-1 - 50000 cm-1, 1 for La0.9 Ca0.1 MnO3, an insulating ferromagnet, and 2 La0.735 Ca0.265 MnO3, a metallic ferromagnet. Temperature-dependent ellipsometric reflection measurements were performed in the energy range of 50 cm-1 - 5000 cm-1, on four faces of two samples of structurally anisotropic manganite, probing the 3. ab plane and c-axis of La1.2 Sr1.8 Mn2O7, a metallic ferromagnet, and 4. the ab plane and c-axis of PrSr2 Mn2O7, an insulating antiferromagnet. The optical conductivity for each of the first two samples has been deduced by a careful Kramers-Kronig analyis of the normal incidence reflectivity. For samples 3. and 4. the optical conductivity has been deduced by inversion of the ellipsometric constants, and a careful subsequent fitting to account for their anisotropy. The transition temperatures and types of magnetic order for all samples have also been characterised by magnetisation measurements. Treatment of the surface is shown to be critical in reflectivity measurements by the observation of hugely contrasting spectra, measured from a polished sample of metallic-like La0.735 Ca0.256 MnO3, before and after annealing. Several features observed in the measurements, especially for the layered materials, are consistent with the idea that a polaron, or electron-lattice interaction, is hugely important in a description of the electron dynamics of these materials. The correlation between spectral features and the structural and magnetic properties of the materials is investigated, finding that the cause of charge transport modification seen in the metallic-like materials could be explained by either a polaron or localisation due to disorder.</p>

Optical Conductivity of Colossal Magnetoresistance Manganites

<p>The colossal magnetoresistance manganites are a group of materials whose unusual physical properties are a symptom of strongly interacting electrons and phonons. In order to elucidate some of these electronic and vibrational properties, an infrared optical investigation of manganites with a broad range of physical characteristics has been performed. Temperature-dependent normal incidence reflectivity measurements have been made on two samples of manganites, in the energy range of 60 cm-1 - 50000 cm-1, 1 for La0.9 Ca0.1 MnO3, an insulating ferromagnet, and 2 La0.735 Ca0.265 MnO3, a metallic ferromagnet. Temperature-dependent ellipsometric reflection measurements were performed in the energy range of 50 cm-1 - 5000 cm-1, on four faces of two samples of structurally anisotropic manganite, probing the 3. ab plane and c-axis of La1.2 Sr1.8 Mn2O7, a metallic ferromagnet, and 4. the ab plane and c-axis of PrSr2 Mn2O7, an insulating antiferromagnet. The optical conductivity for each of the first two samples has been deduced by a careful Kramers-Kronig analyis of the normal incidence reflectivity. For samples 3. and 4. the optical conductivity has been deduced by inversion of the ellipsometric constants, and a careful subsequent fitting to account for their anisotropy. The transition temperatures and types of magnetic order for all samples have also been characterised by magnetisation measurements. Treatment of the surface is shown to be critical in reflectivity measurements by the observation of hugely contrasting spectra, measured from a polished sample of metallic-like La0.735 Ca0.256 MnO3, before and after annealing. Several features observed in the measurements, especially for the layered materials, are consistent with the idea that a polaron, or electron-lattice interaction, is hugely important in a description of the electron dynamics of these materials. The correlation between spectral features and the structural and magnetic properties of the materials is investigated, finding that the cause of charge transport modification seen in the metallic-like materials could be explained by either a polaron or localisation due to disorder.</p>

Unraveling Electronic Structure, Magnetic States, and Topological Phenomena in Pristine, Defected, and Strained Ti2N MXene

We unravel the evolution of structural, electronic, magnetic, and topological properties of graphene-like pristine, defected, and strained titanium nitride MXene with different functional groups (-F, -O, -H, and -OH) employing first-principles calculations. The formation and cohesive energies reveal their chemical stability. The MAX phase and defect free functionalized MXenes are metallic in nature except for oxygen terminated one, which is 100% spin polarized half-metallic. Additionally, the bare MXene is nearly half-metallic ferromagnet. The spin-orbit coupling significantly influences the bare MXene possessing band inversion. The strain effect sways the Fermi level thereby shifting it toward lower energy state under compression and toward higher energy state under tensile strain in Ti2NH2. These properties are reversed in Ti2N, Ti2NF2, and Ti2N(OH)2. The half-metallic nature changes to semi-metallic under 1% compression and is completely destroyed under 2% compression. In single vacancy defect, the band structure of Ti2NO2 remarkably transforms from half-metallic to semi-conducting (with large band gap of 1.73 eV) in 12.5% Ti, weakly semi-conducting in 5.5% Ti, and topological semi-metal in 12.5% oxygen. The 25% N defect changes the half-metallic to the metallic with certain topological features. Further, the 12.5% Co substitution in Ti2NO2 preserves the half-metallic character, whereas Mn substitution allows to convert half-metallic into weak semi-metallic preserving ferromagnetic character. However, Cr substitution converts half-metallic ferromagnetic to half-metallic anti-ferromagnetic state. The understanding made here on collective structural stability, and magnetic and topological phenomena in novel 2D MXenes open up their possibility in designing them for synthesis and thereby taking to applications.

Electronic and magnetic properties of bulk and surfaces half-Heusler alloy KCaB and its bulk thermoelectric properties

This paper discusses the structural, electronic, magnetic, and half-metallic properties of half-Heusler alloy KCaB. First-principles calculation based on density functional theory is successfully used to determine properties at bulk and on the (111) and (001) surfaces of KCaB. KCaB is half-metallic ferromagnet with a magnetic moment of 1 [Formula: see text] and an energy gap equal to 0.82 eV in the lower spin channel. The [Formula: see text]-type doped exhibits higher Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit than the [Formula: see text]-type-doped KCaB at room-temperature 300 K. The half-metallic property is preserved in each of the ends Ca and B on the (111) surface and is lost in the ends K (111) and B and KCa (001) slab surface. The relaxation effect on the electronic spin states decreases the magnetic moment of some atoms on the end surface because the relaxation of the atomic sites is affected and the loss of the nearest neighbors affects exchange–correlation interactions. The surface end with Ca is more stable than the surface end with B on the (111) surface and can maintain the property of half metallic under relatively large stress.

Ultralow magnetic damping of a common metallic ferromagnetic film

For most magnetic materials, ultralow damping is of key importance for spintronic and spin-orbitronic applications, but the number of materials suitable for charge-based spintronic and spin-orbitronic applications is limited because of magnon-electron scattering. However, some theoretical approaches including the breathing Fermi surface model, generalized torque correlation model, scattering theory, and linear response damping model have been presented for the quantitative calculation of transition metallic ferromagnet damping. For the Fe-Co alloy, an ultralow intrinsic damping approaching 10−4 was first theoretically predicted using a linear response damping model by Mankovsky et al. and then experimentally observed by Schoen et al. Here, we experimentally report a damping parameter approaching 1.5 × 10−3 for traditional fundamental iron aluminide (FeAl) soft ferromagnets that is comparable to those of 3d transition metallic ferromagnets and explain this phenomenon based on the principle of minimum electron density of states.