The study of magnetism without the involvement of transition metals or rare earth ions is considered the key to the fabrication of next generation spintronic devices. Several recent reports claim that optimizing the occupation number of the mixed p-orbitals is the correct way to reinforce p-orbital magnetism in bulk crystals. We provide experimental evidence that the kinked monoatomic carbon chains, the so-called linear-chained carbon, generate intrinsic ferromagnetism even above room temperature. According to our ab initio calculations, unconventional magnetism has its origin in the p-shells. In contrast, the linear monoatomic carbon chains are non-magnetic. Although the optimized differential spin density of states at the Fermi level (SDOS) of the kinked carbon chains is higher than that of bulk Fe, the magnetic moment is as low as 0.3μ_B. In order to enhance the magnetic response, we decided to tune the p-orbital magnetism by adding dopants from groups IV to VII of the periodic table. We observed that the strength of the p-orbital magnetism and the sign of the exchange interaction depend not only on the kink angle, but also on the concentration of lone pair electrons, free radical electrons, lateral chain spacing, internal electric dipole, dative covalent bonds and the Bohr radius of the dopants. Surprisingly, the V and VII-doped carbon chains show a strong non-zero SDOS, which has its origin in the p-shells. The VII-doped carbon chains give the SDOS of the opposite sign. Our best system, the arsenic-doped carbon chain, exhibits a strong local magnetic moment of 1.5μ_B, which is comparable to that of the bulk Fe of 2.2μ_B, with the mean exchange–correlation energy reaching a 63% ratio relative to that of the bulk Fe.

This paper presents a comprehensive study of the energy structure, optical characteristics, and spectral-kinetic parameters of elementary excitations in a high-purity nanocrystalline cubic Y₂O₃ film synthesized by reactive magnetron sputtering. The optical transparency gaps for direct and indirect interband transitions were determined and discussed. The dispersion of the refractive index was established based on the analysis of interference effects. It was found that the refractive index of the Y₂O₃ film synthesized in this study is higher in order of magnitude than that of the films obtained with the help of other technologies. The intrinsic emission of Y₂O₃ film has been discussed and associated with the triplet–singlet radiative relaxation of self-trapped and bound excitons. We also studied the temperature behavior of the exciton luminescence of Y₂O₃ for the first time and determined thermal activation barriers. The optical energy and kinetic parameters of cubic Y₂O₃ films were analyzed in comparison with those of the monoclinic films of yttrium oxide. The main difference between the optical properties of cubic and monoclinic Y₂O₃ films was established, which allowed for a supposition of their application prospects.

Iron-based superconductors, a cornerstone of low-temperature physics, have been the subject of numerous theoretical models aimed at deciphering their complex behavior. In this study, we present a comprehensive approach that amalgamates several existing models and incorporates experimental data to simulate the superconducting phase diagrams of the principal “122-type” iron-based compounds. Our model considers a multitude of factors including the momentum dependence of the superconducting gap, spin-orbital coupling, antiferromagnetism, spin-density wave, induced $\mathit{XY}$ potential on the tetrahedral structure, and electron-phonon coupling. We have refined the electron-phonon scattering matrix using experimental angle-resolved photoemission spectroscopy data, ensuring that relevant electrons pertinent to iron-based superconductivity are accounted for. This innovative approach allows us to calculate theoretical critical temperature $\left(T_{\mathrm{c}}\right)$ values for ${\mathrm{Ba}}_{1-x}{\mathrm{K}}_x{\mathrm{Fe}}_2{\mathrm{As}}_2, \mathrm{Ca}{\mathrm{Fe}}_2{\mathrm{As}}_2$, and $\mathrm{Sr}{\mathrm{Fe}}_2{\mathrm{As}}_2$ as functions of pressure. These calculated values exhibit remarkable agreement with experimental findings. Furthermore, our model predicts that $\mathrm{Mg}{\mathrm{Fe}}_2{\mathrm{As}}_2$ remains nonsuperconducting irrespective of the applied pressure. Given that 122-type superconductivity at low pressure or low doping concentration has been experimentally validated, our work serves as a powerful predictive tool for generating superconducting phase diagrams at high pressure empirically. This study underscores that the high transition temperatures and the precise doping and pressure dependence of iron-based superconductors are intrinsically linked to an intertwined mechanism involving a strong interplay between structural, magnetic, and electronic degrees of freedom.

Many theoretical models of iron-based superconductors (IBSC) have been proposed, but the superconducting transition temperature (T_c) calculations based on these models are usually missing. We have chosen two models of iron-based superconductors from the literature and computed the T_c values accordingly; recently two models have been announced which suggest that the superconducting electron concentration involved in the pairing mechanism of iron-based superconductors may have been underestimated and that the antiferromagnetism and the induced xy potential may even have a dramatic amplification effect on electron–phonon coupling. We use bulk FeSe, LiFeAs and NaFeAs data to calculate the T_c based on these models and test if the combined model can predict the superconducting transition temperature (T_c) of the nanostructured FeSe monolayer well. To substantiate the recently announced xy potential in the literature, we create a two-channel model to separately superimpose the dynamics of the electron in the upper and lower tetrahedral plane. The results of our two-channel model support the literature data. While scientists are still searching for a universal DFT functional that can describe the pairing mechanism of all iron-based superconductors, we base our model on the ARPES data to propose an empirical combination of a DFT functional for revising the electron–phonon scattering matrix in the superconducting state, which ensures that all electrons involved in iron-based superconductivity are included in the computation. Our computational model takes into account this amplifying effect of antiferromagnetism and the correction of the electron–phonon scattering matrix, together with the abnormal soft out-of-plane lattice vibration of the layered structure. This allows us to calculate theoretical T_c values of LiFeAs, NaFeAs and FeSe as a function of pressure that correspond reasonably well to the experimental values. More importantly, by taking into account the interfacial effect between an FeSe monolayer and its SrTiO₃ substrate as an additional gain factor, our calculated T_c value is up to 91 K and provides evidence that the strong T_c enhancement recently observed in such monolayers with T_c reaching 100 K may be contributed from the electrons within the ARPES range.

This paper presents a path to tailor adapted magnetic and electronic properties in carbyne. Although p-orbital magnetism is generally much weaker than d-orbital magnetism, we demonstrate that the charge fluctuation of the free radical electrons triggered by a time-varying electric dipole moment leads to enormous p-orbital magnetism. By introducing 25% arsenic and 12.5% fluorine into the monoatomic carbon chain, the magnetic moment of the arsenic atom reaches 2.9 μ_B, which is ∼1.3 times stronger than magnetic moment of bulk Fe. This magnetically optimized carbyne composite carries an exchange–correlation energy of 22 meV (∼270 K). On the other hand, we convert the carbyne (in beta-form) from metallic to a semiconducting state by using anionic dopants. After doping 12.5% nitrogen and 12.5% oxygen into the beta-carbyne, the semiconducting gap of this composite is optimized at 1.6 eV, which is 1.4 times larger than the band gap of bulk silicon.