Superconductivity of lanthanum intermetallic compounds with the Cu3Au structure

Gambino, R. J.; Stemple, N. R.; Toxen, A. M.

doi:10.1016/0022-3697(68)90074-7

Cited by 71 publications

(30 citation statements)

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“…From the calculations, by taking λ ep = 0.99, ω ln = 65 cm −1 , and μ * = 0.12 (a typical choice, but values between 0.10 and 0.15 are reasonable), a T c of 5.93 K is obtained. This is in rather good agreement with the experimentally observed value of 7 K. 5 In LaSn 3 , which has a very similar T c of 6.25 K, 3 de Haas-van Alphen measurements reported enhancement of cyclotron masses compatible with a λ ep of about one, 8 and a similar conclusion about the size of λ ep in LaSn 3 was reached after the kind of analysis of the specific heat presented earlier in this paper. 6 The consistency in these two estimated values for λ ep in LaSn 3 and its similar T c to YSn 3 suggests that the estimate for λ ep presented earlier, based on electronic specific heat data, should probably be trusted much less than the fully ab initio approach, particularly given the challenging nature of the experiment, which may have been complicated by the presence of a Sn impurity phase.…”

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confidence: 79%

“…Previously, there have been a number of studies on the band structure of LaSn 3 , [6][7][8] but no calculations are reported for YSn 3 . Understanding the origin of the superconductivity is the motivation for the study presented here.…”

mentioning

confidence: 99%

“…Exhibiting the AuCu 3 structure with the space group P m3m (number 221, see Fig. 1), some possess antiferromagnetic ground states (PrSn 3 and NdSn 3 ), 1 PrSn 3 exhibits heavy fermion behavior, 2 and LaSn 3 superconducts at about 6.25 K. 3 However, synthesis of the heavier rare-earth compounds (and also YSn 3 ) demanded highpressure and high-temperature methods, 4 and the compounds produced were apt to decompose to metallic tin within a couple of weeks of being exposed to air. High-pressure synthesis has recently been successful in producing polycrystalline samples of YSn 3 , in which superconductivity was subsequently found (T c = 7 K).…”

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confidence: 99%

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First-principles study of electron-phonon superconductivity in YSn3

Dugdale

2011

Phys. Rev. B

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confidence: 99%

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First-principles study of electron-phonon superconductivity in YSn3

Dugdale

2011

Phys. Rev. B

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“…The calculated values for the equilibrium lattice parameter (a), the bulk modulus (B), and its pressure derivative (B ) with and without SOC are presented in Table I along with existing experimental [30,31,43] and theoretical [41,42] results. The calculated lattice constants for LaX 3 compare very well with previous experimental [30,31,43] and theoretical values [41,42]. In particular, the calculated lattice parameters for these intermetallic compounds with and without SOC are found to differ by less than 2% from their experimental values [30,31,43].…”

Section: A Structural Elastic and Mechanical Propertiesmentioning

confidence: 99%

“…Several LaX 3 (X = In, Sn, Tl and Pb) compounds have been reported to display superconductivity. In particular, LaIn 3 and LaPb 3 display superconductivity at around 0.70 and 4.05 K, respectively [30,31]. Heat capacity measurements of LaIn 3 [32] have been used to derive its electronic specific heat coefficient γ , density of states at the Fermi level [N(E F )] and Debye temperature ( D ).…”

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confidence: 99%

Role of spin-orbit coupling in the physical properties of LaX3 ( X=In , P, Bi) superconductors

et al. 2018

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We report a comprehensive and complementary study on structural, elastic, mechanical, electronic, phonon, and electron-phonon interaction properties of LaX 3 (X = In, Pb, and Bi) using first-principles density functional calculations within the local density approximation with and without the spin-orbit coupling (SOC). The calculated lattice parameters for these intermetallic compounds with and without SOC are found to differ by less than 2% from their experimental values. The effect of SOC on the elastic, mechanical, electronic, phonon, and electron-phonon interaction properties is more profound for LaPb 3 and LaBi 3 containing heavier X elements rather than LaIn 3 containing lighter X element. The inclusion of SOC considerably removes the degeneracies of some bands near the Fermi level and makes some phonon branches in LaPb 3 and LaBi 3 softer and increases the strength of dominant peaks in their Eliashberg spectral functions. Thus the SOC related enhancement of their electron-phonon coupling parameter values can be related to both a softening of their phonon dispersion curves and an increase in their electron-phonon coupling matrix elements. The superconducting transition temperature with SOC is computed to be 0.69 K for LaIn 3 , 4.23 K for LaPb 3 , and 6.87 K for LaBi 3 , which agree very well with the respective measured values of 0.70, 4.18, and 7.30 K.

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First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries

Sharma,

Matth,

Pal

et al. 2024

Energy Storage

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Using first‐principle calculations, we investigate the rare‐earth intermetallic compound LaX3 (X = Sb and Sn) as a cathode material for rechargeable lithium‐ion batteries (LIBs). The calculations have been performed to look into the stability of the structure and the electronic properties of host LaX3 as well as its lithiated phases, LixLa1−xX3 (0 < x ≤ 1). In this study, we have observed a structural phase transformation of these intermetallic compounds from a cubic to a tetragonal structure upon lithiation to host structure. The ground state energy is calculated using the WIEN2k package to determine the structure stability and volume change due to lithium addition, which is further used to calculate the formation energy, open circuit voltage (OCV), and lithium‐ion storage capacity. The equilibrium structural parameters for all the phases are determined by achieving a total energy convergence of 10−4 Ry. The estimated band structure along high‐symmetry lines in the first Brillouin zone and the total as well as partial density of states demonstrate unequivocally that the addition of lithium does not change the metallic nature of these electrode materials. We have also calculated the theoretical lithium‐ion storage capacity and OCV for all the compounds. Despite a higher value for OCV larger than 5 V, many of the investigated materials could not be found suitable from a synthesis point of view due to positive formation energies. The formation energy calculation shows that LaSb3, with a 50% concentration of Li, is the most stable compound out of those investigated here. The calculated OCV for Li0.5La0.5Sb3 is 4.27 V. This is substantially higher than the value obtained up to this point for LIBs, which ranges from 3.20 to 3.65 V/cell. These improved results related to the most stable alloy (Li0.5La0.5Sb3) investigated in this work indicate that it is necessary to check the experimental feasibility of its synthesis and actual device performance.

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Superconductivity of lanthanum intermetallic compounds with the Cu3Au structure

Cited by 71 publications

References 5 publications

First-principles study of electron-phonon superconductivity in YSn3

First-principles study of electron-phonon superconductivity in YSn3

Role of spin-orbit coupling in the physical properties of LaX3 ( X=In , P, Bi) superconductors

First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries

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Superconductivity of lanthanum intermetallic compounds with the Cu3Au structure

Cited by 71 publications

References 5 publications

First-principles study of electron-phonon superconductivity in YSn3

First-principles study of electron-phonon superconductivity in YSn3

Role of spin-orbit coupling in the physical properties of LaX3 ( X=In , P, Bi) superconductors

First‐principles calculations on LaX3 (X: Sb, Sn) as electrode material for lithium‐ion batteries

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First‐principles calculations on LaX₃ (X: Sb, Sn) as electrode material for lithium‐ion batteries