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Register a new userFirst principle calculation of the effective Zeemans couplings in topological materials
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In this paper, we propose a first principle calculation method for the effective Zeemans coupling based on the second perturbation theory and apply it to a few topological materials. For Bi and Bi$_2$Se$_3$, our numerical results are in good accord with the experimental data; for Na$_3$Bi, TaN, and ZrTe$_5$, the structure of the multi-bands Zeemans couplings are discussed. Especially, we discuss the impact of Zeemans coupling on the Fermi surfaces topology in Na$_3$Bi in detail.
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We report the investigation of the structural stability of Co$_{(1-x)}$Ni$_x$Si monosilicides for $0<x<1$. As CoSi crystallizes in the FeSi-type structure (B20) and NiSi is stable in the MnP-type structure (B31), a complete set of samples has been synthesized and a systematic study of phase formation under different annealing conditions were carried out in order to understand the reason of such a structural transition when x goes from 0 to 1. This study has revealed a limit in the solubility of Ni in CoSi B20 structure of about 17.5 at.% and of Co in NiSi B31 phase of about 13 at.%. For $0.35<x<0.74$ both B20 and B31 phases are present in the sample at there respective limits of solubility. The temperature dependence of the magnetic susceptibility has also been measured revealing diamagnetic behaviors. Optimal structural parameters and phase stability of the solid solution have been investigated using self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). This calculation well predicts the structural instability observed experimentally.
Two-dimension (2D) semiconductor materials have attracted much attention and research interest for their novel properties suitable for electronic and optoelectronic applications. In this paper, we have proposed an idea in new 2D materials design by using adjacent group elements to substitute half of the atoms in the primitive configurations to form isoelectronic compounds. We have successfully taken this idea on group V monolayers and have obtained many unexplored Group IV-V-VI monolayer compounds: P2SiS, As2SiS, As2GeSe, Sb2GeSe, Sb2SnTe, and Bi2SnTe. Relative formation energy calculations, phonon spectrum calculations, as well as finite-temperature molecular dynamics simulations confirm their stability and DFT calculations indicate that they are all semiconductors. This idea broadens the scope of group V semiconductors and we believe it can be extended to other type of 2D materials to obtain new semiconductors with better properties for optoelectronic and electronic applications.
A composite conductive material, which consists of fibers of a high conductivity in a matrix of low conductivity, is discussed. The effective conductivity of the system considered is calculated in Clausius-Mossotti approximation. Obtained relationships can be used to calculate the conductivity of a matrix, using experimentally measured parameters. Electric fields in the matrix and the inclusions are calculated. It is shown that the field in a low-conductivity matrix can be much higher than the external applied one.
Topological Quantum Chemistry (TQC) links the chemical and symmetry structure of a given material with its topological properties. This field tabulates the data of the 10398 real-space atomic limits of materials, and solves the compatibility relations of electronic bands in momentum space. A material that is not an atomic limit or whose bands do not satisfy the compatibility relations, is a topological insulator/semimetal. We use TQC to find the topological stoichiometric non-magnetic, high-quality materials in the world. We develop several code additions to VASP which can compute all characters of all symmetries at all high-symmetry points in the Brillouin Zone (BZ). Using TQC we then develop codes to check which materials in ICSD are topological. Out of 26938 stoichiometric materials in our filtered ICSD database, we find 2861 topological insulators (TI) and 2936 topological semimetals (2505 and 2560 non-f electron, respectively). Our method is uniquely capable to show that none of the TIs found exhibit fragile topology. We partition the topological materials in different physical classes. For the majority of the 5797 high-quality topological material, we compute: the topological class (equivalence classes of TQC elementary band representations -- equivalent to the topological index), the symmetry(ies) that protects the topological class, the representations at high symmetry points and the direct gap (for insulators), and the topological index. For topological semimetals we then compute whether the system becomes a topological insulator (whose index/class we compute) upon breaking symmetries -- useful for experiments. 2152 more TIs are obtained in this way. For almost all 5065 non-f-electron topological materials, we provide the electronic band structures, allowing the identification of quantitative properties (gaps, velocities). Remarkably, our exhaustive results show that a large proportion ( ~ 24% !) of all materials in nature are topological (confirmed by calculations of low-quality materials). We confirm the topology of several new materials by Wilson loop calculations. We added an open-source code and end-user button on the Bilbao Crystallographic Server (BCS) which checks the topology of any material. We comment on the chemistry of each compound and sample part of the low-quality ICSD data to find more materials.
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitative analysis of inelastic scattering in terms of phonon excitations requires identifying the role of multi-phonon processes. Here, we develop an efficient first-principles methodology for calculating the {it all-phonon} quantum mechanical structure factor of solids. We demonstrate our method by obtaining unprecedented agreement between measurements and calculations of the diffuse diffraction patterns of black phosphorus, showing that multi-phonon scattering plays a substantial role. The present approach constitutes a pivotal advancement in the interpretation of static and time-resolved electron, X-ray, and neutron inelastic scattering data.
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