Electronic Structure and Magnetic Properties of Chromium Chalcogenides and Pnictides with NiAs Structure

Polesya, S.; Kuhn, Gerhard; Benea, D.; Mankovsky, S.; Ebert, H.

doi:10.1002/zaac.201300314

Cited by 10 publications

(4 citation statements)

References 47 publications

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“…[ 11 ] Svitlana Polesya et al proved that nearest‐neighbor and next nearest‐neighbor Cr–Cr interactions in CrAs are ferromagnetic (FM) and AFM, respectively. [ 12 ] They predicted that the magnetic phase transition temperature from the paramagnetic to the double‐helical magnetic structure is about 270 K, consistent with the experiment value. [ 13 ] Wu et al [ 14 ] and Kotegawa et al [ 15 ] independently discovered pressure‐induced unconventional superconductivity in the vicinity of AFM order in MP‐type crystal structure CrAs.…”

Section: Introductionsupporting

confidence: 69%

A First‐Principles Study of the Structural, Magnetic, Optical Properties and Doping Effect in Chromium Arsenide

Kang

Wan

Wang

et al. 2022

Physica Status Solidi (b)

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Pristine and doped chromium arsenide (CrAs) in six different crystal structures is systematically studied to investigate the structural, magnetic, and optical properties for real applications by first‐principles calculations. First, it is found that the ground‐state structure is an orthorhombic MnP‐type structure with antiferromagnetic spin order. The rocksalt structure is a low‐energy metastable phase and a ferromagnetic metal with high spin polarization at the Fermi level. Second, the NiAs structure and MnP structure have a higher absorption coefficient than other structures in the infrared region and ultraviolet region, respectively. In the visible region, the wurtzite and zincblende structures are more transparent than other structures. At last, the substitution of Cr by Ti and the substitution of As by Te can lead to a phase transition in ground‐state structure and ground‐state magnetic order, respectively. These results can promote the application of the CrAs system into spintronics and optoelectronics.

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Section: Introductionsupporting

confidence: 69%

A First‐Principles Study of the Structural, Magnetic, Optical Properties and Doping Effect in Chromium Arsenide

Kang

Wan

Wang

et al. 2022

Physica Status Solidi (b)

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“…The binary 3d transition metal pnictides (MX) have been extensively studied during the past decades due to their large variety of physical properties, in particular their complex magnetic and crystallographic phase transitions. Most of the MX compounds crystallize either in hexagonal NiAs-type (B8 1 ) or orthorhombic MnP-type (B31) structures, with various magnetic properties [37,38]. Among them, CrAs takes the MnP-type structure at room temperature with lattice parameters a = 5.649 Å, b = 3.463 Å, and c = 6.2084 Å.…”

Section: Lattice Magnetic and Electronic Structures Of Crasmentioning

confidence: 99%

Progress in Cr- and Mn-based superconductors: a key issues review

Chen

Wang

2018

Rep. Prog. Phys.

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The presence of magnetic ions was first believed to be detrimental to superconductivity. However, unconventional superconductivity has been widely induced by doping or applying external pressure in magnetic systems such as heavy fermion, cuprate and iron-based superconductors in which magnetic fluctuations are suggested to serve as the pairing glue for Cooper pairs. The discovery of superconductivity in the magnetic compounds CrAs and MnP under high pressures has further expanded this family of superconductors and provided new platforms for investigating the interplay between magnetism and superconductivity. CrAs and MnP represent the first superconductors among the transition metal Cr-and Mn-based compounds in which the electronic states near the Fermi level are dominated by Cr/Mn 3d electrons. Shortly after their discovery, new types of Cr-based quasi-one-dimensional superconductors A 2 Cr 3 As 3 and ACr 3 As 3 (A = K, Rb, Cs or Na) were discovered at ambient pressure. The close proximity of superconductivity to magnetic instability in these systems suggests that spin fluctuations may play crucial roles in mediating the Cooper pairing. In this article we review the basic physical properties of these novel superconductors and the progress achieved in recent studies.

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“…The resulting effect of all exchange interactions in the system is monitored by performing MC simulations, which are a well established tool to investigate both the ground state and temperaturedependent magnetic properties. Successful application of MC simulations was demonstrated previously in the particular case of Cr x (Te,Se) y compounds, with both stoichiometric and non-stoichiometric Cr concentration (Wontcheu et al, 2008;Polesya et al, 2010Polesya et al, , 2013.…”

Section: Electronic Structure Calculationsmentioning

confidence: 80%

Synthesis and in-depth structure determination of a novel metastable high-pressure CrTe₃ phase

Voss,

Gaida,

Hansen

et al. 2024

J Appl Cryst

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This study reports the synthesis and crystal structure determination of a novel CrTe3 phase using various experimental and theoretical methods. The average stoichiometry and local phase separation of this quenched high-pressure phase were characterized by ex situ synchrotron powder X-ray diffraction and total scattering. Several structural models were obtained using simulated annealing, but all suffered from an imperfect Rietveld refinement, especially at higher diffraction angles. Finally, a novel stoichiometrically correct crystal structure model was proposed on the basis of electron diffraction data and refined against powder diffraction data using the Rietveld method. Scanning electron microscopy–energy-dispersive X-ray spectrometry (EDX) measurements verified the targeted 1:3 (Cr:Te) average stoichiometry for the starting compound and for the quenched high-pressure phase within experimental errors. Scanning transmission electron microscopy (STEM)–EDX was used to examine minute variations of the Cr-to-Te ratio at the nanoscale. Precession electron diffraction (PED) experiments were applied for the nanoscale structure analysis of the quenched high-pressure phase. The proposed monoclinic model from PED experiments provided an improved fit to the X-ray patterns, especially after introducing atomic anisotropic displacement parameters and partial occupancy of Cr atoms. Atomic resolution STEM and simulations were conducted to identify variations in the Cr-atom site-occupancy factor. No significant variations were observed experimentally for several zone axes. The magnetic properties of the novel CrTe3 phase were investigated through temperature- and field-dependent magnetization measurements. In order to understand these properties, auxiliary theoretical investigations have been performed by first-principles electronic structure calculations and Monte Carlo simulations. The obtained results allow the observed magnetization behavior to be interpreted as the consequence of competition between the applied magnetic field and the Cr–Cr exchange interactions, leading to a decrease of the magnetization towards T = 0 K typical for antiferromagnetic systems, as well as a field-induced enhanced magnetization around the critical temperature due to the high magnetic susceptibility in this region.

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Electronic Structure and Magnetic Properties of Chromium Chalcogenides and Pnictides with NiAs Structure

Cited by 10 publications

References 47 publications

A First‐Principles Study of the Structural, Magnetic, Optical Properties and Doping Effect in Chromium Arsenide

A First‐Principles Study of the Structural, Magnetic, Optical Properties and Doping Effect in Chromium Arsenide

Progress in Cr- and Mn-based superconductors: a key issues review

Synthesis and in-depth structure determination of a novel metastable high-pressure CrTe₃ phase

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Electronic Structure and Magnetic Properties of Chromium Chalcogenides and Pnictides with NiAs Structure

Cited by 10 publications

References 47 publications

A First‐Principles Study of the Structural, Magnetic, Optical Properties and Doping Effect in Chromium Arsenide

A First‐Principles Study of the Structural, Magnetic, Optical Properties and Doping Effect in Chromium Arsenide

Progress in Cr- and Mn-based superconductors: a key issues review

Synthesis and in-depth structure determination of a novel metastable high-pressure CrTe3 phase

Contact Info

Product

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Synthesis and in-depth structure determination of a novel metastable high-pressure CrTe₃ phase