Structures and Physical Properties of Rare-Earth Chromium Germanides RECrGe<sub>3</sub> (RE = La−Nd, Sm)

Bie, Haiying; Zelinska, Oksana Ya.; Tkachuk, A. A.; Mar, Arthur

doi:10.1021/cm071276+

Cited by 47 publications

(99 citation statements)

References 29 publications

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“…In the LaCrGe 3 system, the FM structure is −34.9 meV/f.u. lower in energy than the NM structure, which is consistent with previous calculation [18]. The AFM structure cannot be stabilized and it converged to a NM structure in our calculation.…”

Section: Resultssupporting

confidence: 92%

“…All previous theoretical work on LaCrSb 3 used experimental lattice parameters [15][16][17] so there are no other DFT relaxed lattice parameters to compare with our results. LaCrGe 3 has been synthesized in experiment recently so, apart from our work [5], there is only one theoretical work on LaCrGe 3 [18], which also used experimental lattice parameters. Table II shows the magnetic moment of Cr atom in LaCrGe 3 and LaCrSb 3 from experiment [2,3,13,31,33], our calculations, and previously available calculations.…”

Section: Resultsmentioning

confidence: 99%

“…[13]. There have been several theoretical works on LaCrGe 3 and LaCrSb 3 based on density functional theory [14][15][16][17][18], where all of them focused on electronic and magnetic properties of materials at ambient pressure.…”

Section: Introductionmentioning

confidence: 99%

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Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

et al. 2018

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In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe3 and LaCrSb3 compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe3 and LaCrSb3 at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe3 and LaCrSb3 are also investigated. The ferromagnetism in LaCrGe3 is rather fragile, with a ferro-to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe3 is found to be the proximity of the peak of Cr density of states to the Fermi level, a proximity that is strongly correlated with the distance between Cr atoms along the c axis, suggesting that there would be a simple way to suppress magnetism in systems with one-dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb3 is not fragile. Our theoretical results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism. In this paper, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe 3 and LaCrSb 3 compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe 3 and LaCrSb 3 at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe 3 and LaCrSb 3 are also investigated. The ferromagnetism in LaCrGe 3 is rather fragile, with a ferro-to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe 3 is found to be the proximity of the peak of Cr density of states to the Fermi level, a proximity that is strongly correlated with the distance between Cr atoms along the c axis, suggesting that there would be a simple way to suppress magnetism in systems with one-dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb 3 is not fragile. Our theoretical results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism. Disciplines Condensed Matter Physics | Materials Science and Engineering | Physics

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Section: Resultssupporting

confidence: 92%

Section: Resultsmentioning

confidence: 99%

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Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

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“…LaCrGe 3 crystallizes in an hexagonal crystal structure (space group number 194: P6 3 /mmc) [18,19]. It becomes ferromagnetic below 86 K [20] with the magnetic moment aligned along the c-axis of the unit cell.…”

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confidence: 99%

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe3

Taufour

Kaluarachchi

Bud’ko

et al. 2018

Physica B: Condensed Matter

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Recent theoretical and experimental studies have shown that ferromagnetic quantum criticality is always avoided in clean systems. Two possibilities have been identified. In the first scenario, the ferromagnetic transition becomes of the first order at a tricritical point before being suppressed. A wing structure phase diagram is observed indicating the possibility of a new type of quantum critical point under magnetic field. In a second scenario, a transition to a modulated magnetic phase occurs. Our recent studies on the compound LaCrGe 3 illustrate a third scenario where not only a new magnetic phase occurs, but also a change of order of the transition at a tricritical point leading to a wing-structure phase diagram. Careful experimental study of the phase diagram near the tricritical point also illustrates new rules near this type of point.

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“…59 These compounds all adopt the 2H hexagonal perovskite structure formed from the AB stacking of close packed layers of LnGe 3 . This results in face sharing CrGe 6 octahedra and CrÁÁÁCr separations of ca.…”

Section: Halides Nitrides and Intermetallicsmentioning

confidence: 99%

New compounds and structures in the solid state

Cussen

2009

Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem.

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This chapter reviews the 2007 literature on new compounds and structures in the solid state. HighlightsMany of the highlights of solid state chemistry that were reported in the literature during 2007 arise from studies of structures of surprising simplicity or else from astonishingly complex problems that are at the limits of the analytical techniques. A striking example of the former is the report of the binary compound ReB 2 that can be prepared by direct combination of the elements in a sealed tube. The hardness of this apparently simple material is second only to diamond. Similarly the rutile structure of TcO 2 has been described for the first time and an important chemical consideration of the effect cation doping of Zintl phases has been described. The use of topotactic modification has yielded many new mixed-metal oxides and chalcogenides of increasing complexity, with several new anion-or cation-ordering schemes being observed, as well as stabilising the remarkable perovskite-related phase SrFeO 2 . Complexity has also been a feature of both intermetallic phases and zeolites. The former are exemplified by the 433 000 Å 3 unit cell volume of a new phase in the Li/Na/Ba system whilst the latter are represented by the 24-topologically distinct Si atoms observed in the structure of the industrially-important zeolite IM-5. OxidesThe b-emitter 99 Tc is a long-lived isotope but despite a half life of 2.12 Â 10 5 years the oxide chemistry of technetium has been relatively neglected and the crystal structure of the black binary phase TcO 2 has not previously been reported. Neutron powder diffraction has been employed to complement existing X-ray absorption studies of this compound. Thus the last unknown structure of a simple transition metal oxide has been identified as possessing a distorted rutile arrangement. 1 This compound crystallises in the space group P2 1 /c with lattice parameters (a = 5.6891(1), b = 4.7546(1), c = 5.5195(1) Å and b = 121.453(1)1) in reasonable agreement with a previous indexing of X-ray diffraction data. The rarity of structural studies of technetium compounds is illustrated by necessity of improving the estimated neutron scattering length of 99 Tc from 6.8 fm to 6.00(3) fm. The distortion of the structure is largely invariant at temperatures down to 15 K and arises from Tc-Tc bonding between the edge-sharing TcO 6 octahedra in the

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Structures and Physical Properties of Rare-Earth Chromium Germanides RECrGe₃ (RE = La−Nd, Sm)

Cited by 47 publications

References 29 publications

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe3

New compounds and structures in the solid state

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Structures and Physical Properties of Rare-Earth Chromium Germanides RECrGe3 (RE = La−Nd, Sm)

Cited by 47 publications

References 29 publications

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Ferromagnetic quantum criticality: New aspects from the phase diagram of LaCrGe3

New compounds and structures in the solid state

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Product

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Structures and Physical Properties of Rare-Earth Chromium Germanides RECrGe₃ (RE = La−Nd, Sm)