Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations

Magnitskaya, M. V.; Chtchelkatchev, N. M.; Tsvyashchenko, A. V.; Salamatin, D. A.; Lepeshkin, Sergey; Фомичева, Л.Н.; Budzyński, M.

doi:10.1016/j.jmmm.2017.10.090

Cited by 5 publications

(4 citation statements)

References 11 publications

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“…Our results for pure RhGe partially published in Ref. 31 are consistent with the theoretical data 13 . For the compounds Mn 1−x Rh x Ge in the FM state, a disagreement between the theoretical and experimental curves a(x) is within uncertainty of measurements and calculations (for MnGe, a FM = 4.766Å is only 0.5% less than the measured value of 4.79Å 32 ).…”

Section: Calculation Results and Discussionsupporting

confidence: 92%

Magnetic, electronic, and transport properties of the high-pressure-synthesized chiral magnets Mn1−xRhxGe

et al. 2018

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We report on structural, magnetic and transport properties of a new set of the high-pressuresynthesized compounds Mn1−xRhxGe (0 ≤ x ≤ 1) with the chiral magnetic ordering. The magnetic and transport properties depend substantially on the concentration of rhodium (x) and the pressure. The saturation magnetic moment corresponds to a known high-spin value for pristine MnGe (x = 0) and decreases almost linearly with increasing concentration x. In addition, XMCD spectra taken at 10 K and 2 T indicate magnetic polarization of the Rh 4d electron states and Ge 4p states, which decreases with x, too. In rhodium rich compounds (x ≥ 0.5) the temperature of the magnetic ordering increases significantly with pressure, whereas in manganese rich compounds (x < 0.5) the temperature decreases. Three different tendencies are also found for several structural and transport properties. In the intermediate range (0.3 ≤ x ≤ 0.7) samples are semiconducting in the paramagnetic phase, but become metallic in the magnetically ordered state. We carried out ab initio density-functional calculations of Mn1−xRhxGe at various concentrations x and traced the evolution of electronic and magnetic properties. The calculation results are in good agreement with the measured magnetic moments and qualitatively explain the observed trends in transport properties.

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Section: Calculation Results and Discussionsupporting

confidence: 92%

Magnetic, electronic, and transport properties of the high-pressure-synthesized chiral magnets Mn1−xRhxGe

et al. 2018

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“…The B31-B20 transition is accompanied by a decrease in the specific volume of about 5.4%, which is close to the experimental value of 4.4% [12]. On the whole, our results on the structure and stability of RhGe at T = 0 K are consistent with available information [5,12,22].…”

Section: Crystal Structure and The Phase Stabilitysupporting

confidence: 91%

Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure

Chtchelkatchev

Magnitskaya

Tsvyashchenko

2020

Eur. Phys. J. Spec. Top.

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We present ab initio density-functional study of the noncentrosymmetric B20-type phase of RhGe, which is not found in nature and can be synthesized only at extreme pressures and temperatures. The structural, thermodynamic, electronic, lattice-dynamical, and transport properties of B20-RhGe are calculated, and their evolution with increasing pressure is traced. The temperature dependence of the charge and heat transport properties is evaluated within the semi-classical Boltzmann approach. Using the quasi-harmonic approximation, we determine the range of pressures and temperatures, in which B20-RhGe is stable, and make recommendations for optimizing the synthesis conditions in order to reduce the number of defects that occur in a sample during solidification.

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“…The magnetic and superconducting properties of RhGe and its band structure were investigated in Refs. [18,19] with a GGA plane-wave approach. The band structure of RhSn, taking into account the spin–orbit coupling, has not, to the best of our knowledge, been calculated.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure of B20 (FeSi-Type) Transition-Metal Monosilicides

Pshenay-Severin

Бурков

2019

Materials

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Monosilicides of transition metals crystallizing in a B20 (FeSi-type) structure (space group P2 1 3, #198) possess a wide range of specific properties. Among them are semiconductors, metals, and paramagnetic, diamagnetic, and ferromagnetic compounds. Some of them were studied as promising thermoelectric materials. Recently, B20 monosilicides have attracted attention as a new class of topological semimetals with topological charge greater than unity. In the present work, we analyze the electronic structures of B20-type monosilicides of the fourth, fifth, and sixth periods of the Periodic Table in order to reveal their common features and peculiarities. To make this analysis more consistent, we performed a density-functional study of the electronic structures of the monosilicides in a unified manner. We reviewed the results of previous calculations and the available experimental data, comparing them with our results. The band structures of ReSi and TcSi not found in the literature were calculated and analyzed as well. The topological properties of these materials and of some isostructural germanides and stannides were investigated. Analysis reveals the current understanding of electronic structures and properties of this compound group.

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Electron and phonon properties of noncentrosymmetric RhGe from ab initio calculations

Cited by 5 publications

References 11 publications

Magnetic, electronic, and transport properties of the high-pressure-synthesized chiral magnets Mn1−xRhxGe

Magnetic, electronic, and transport properties of the high-pressure-synthesized chiral magnets Mn1−xRhxGe

Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure

Electronic Structure of B20 (FeSi-Type) Transition-Metal Monosilicides

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