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Dugdale, Stephen B

doi:10.1103/physrevb.83.012502

Cited by 21 publications

(28 citation statements)

References 14 publications

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“…17,18 Overall, the band structures of LaSn 3 and YSn 3 are very similar, as noted by Ref. 19, which also discussed the effect of SOC. The major difference between the two compounds in the vicinity of the Fermi level E F occurs at the X point, where a band crosses the E F for LaSn 3 , but stays below E F for YSn 3 .…”

Section: Band Structure and Density Of States Under Pressuresupporting

confidence: 77%

“…Note that the latter is lower than the value deduced by Dugdale 19 because the inclusion of spinorbit coupling in the calculation increases N (E F ) by ∼20%.…”

Section: Band Structure and Density Of States Under Pressurementioning

confidence: 55%

“…A similar transition is not predicted for YSn 3 , despite the overall similarity of their electronic structures. A number of studies are available on the band structures of LaSn 3 and YSn 3 , [16][17][18][19] while less efforts have been devoted to the pressure dependence of the electronic structure, Fermi surface, and elastic properties for these compounds. Hence we focus our attention in this paper on analyzing the pressure induced Fermi surface topology change in LaSn 3 , which might be associated with the anomalous behavior of T c under pressure, and present a comparative study of LaSn 3 and YSn 3 under pressure.…”

Section: Introductionmentioning

confidence: 99%

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Electronic topological transition in LaSn3under pressure

et al. 2012

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The electronic structure, Fermi surface, and elastic properties of the isostructural and isoelectronic LaSn 3 and YSn 3 intermetallic compounds are studied under pressure within the framework of density functional theory including spin-orbit coupling. The LaSn 3 Fermi surface consists of two sheets, of which the second is very complex. Under pressure a third sheet appears around compression V /V 0 = 0.94, while a small topology change in the second sheet is seen at compression V /V 0 = 0.90. This may be in accordance with the anomalous behavior in the superconducting transition temperature observed in LaSn 3 , which has been suggested to reflect a Fermi surface topological transition, along with a nonmonotonic pressure dependence of the density of states at the Fermi level. The same behavior is not observed in YSn 3 , the Fermi surface of which already includes three sheets at ambient conditions, and the topology remains unchanged under pressure. The reason for the difference in behavior between LaSn 3 and YSn 3 is the role of spin-orbit coupling and the hybridization of La 4f states with the Sn p states in the vicinity of the Fermi level, which is well explained using the band structure calculation. The elastic constants and related mechanical properties are calculated at ambient as well as at elevated pressures. The elastic constants increase with pressure for both compounds and satisfy the conditions for mechanical stability under pressure.

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Section: Band Structure and Density Of States Under Pressuresupporting

confidence: 77%

“…Note that the latter is lower than the value deduced by Dugdale 19 because the inclusion of spinorbit coupling in the calculation increases N (E F ) by ∼20%.…”

Section: Band Structure and Density Of States Under Pressurementioning

confidence: 55%

Section: Introductionmentioning

confidence: 99%

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Electronic topological transition in LaSn3under pressure

et al. 2012

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“…, we can estimate reasonably well the electron-phonon coupling constant λ using the well-known approximation [27,28]…”

Section: Methodsmentioning

confidence: 86%

Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-st

et al. 2018

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The HfV 2 Ga 4 compound was recently reported to exhibit unusual bulk superconducting properties, with the possibility of multiband behavior. To gain insight into its properties, we performed ab-initio electronic structure calculations based on the Density Functional Theory (DFT). Our results show that the density of states at the Fermi energy is mainly composed by V-d states. TheMcMillan formula predicts a superconducting critical temperature (T c ) of approximately 3.9 K, in excellent agreement with the experimental value at 4.1 K, indicating that superconductivity in this new compound may be explained by the electron-phonon mechanism. Calculated valence charge density maps clearly show directional bonding between Hf and V atoms with 1D highly populated V-chains, and some ionic character between Hf-Ga and V-Ga bonds. Finally, we have shown that there are electrons occupying two distinct bands at the Fermi level, with different characters, which supports experimental indications of possible multiband superconductivity. Based on the results, we propose the study of a related compound, ScV 2 Ga 4 , showing that it has similar electronic properties, but probably with a higher T c than HfV 2 Ga

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“…Recently the superconducting transition temperature (T c ) of LaIn 3 has been reported to be 1.08 K, 0.95 K and 0.9 K from resistivity, susceptibility and heat capacity measurements, respectively [6]. To understand and explore the different properties of AB 3 intermetallic compounds, we have examined the electronic structure of AB 3 (A = La, Y and B = In, Tl, Pb) at ambient as well as at high pressure and compared the findings with those of earlier studies of LaSn 3 and YSn 3 [7,8]. The main aim of this paper is to study the Fermi surface (FS) topology under pressure, which might help us to understand the superconducting properties of these compounds.…”

Section: Introductionmentioning

confidence: 99%

Fermi surface properties of AB₃(A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure

Ram

Kanchana

Svane

et al. 2013

J. Phys.: Condens. Matter

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The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A =La, Y; B =Pb, In, Tl) compounds are studied under pressure using the full-potential linear augmented plane wave (FP-LAPW) method within the local density approximation for the exchange-correlation functional and including spin-orbit coupling. Fermi surface topology changes are found for all the isostructural AB3 compounds under compression (at V/V0 = 0.90 for LaPb3 (pressure = 8 GPa), at V/V0 = 0.98 for AIn3 (pressure = 1.5 GPa), at V/V0 = 0.80 for ATl3 (pressure in excess of 18 GPa)) apart from YPb3, although its electronic structure at zero pressure is very similar to that of LaPb3. For LaPb3 a softening of the C44 elastic constant under pressure (equivalent to 8 GPa) may be related to the appearance of a new hole pocket around the X point. From the calculated elastic properties and other mechanical properties, all the compounds investigated are found to be ductile in nature with elastic anisotropy. The states at the Fermi level (EF) are dominated by B p states with significant contributions from the A d states. For the La compounds, small hybridizations of the La f states also occur around EF.

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First-principles study of electron-phonon superconductivity in YSn3

Cited by 21 publications

References 14 publications

Electronic topological transition in LaSn3under pressure

Electronic topological transition in LaSn3under pressure

Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-st

Fermi surface properties of AB₃(A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure

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First-principles study of electron-phonon superconductivity in YSn3

Cited by 21 publications

References 14 publications

Electronic topological transition in LaSn3under pressure

Electronic topological transition in LaSn3under pressure

Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-st

Fermi surface properties of AB3(A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure

Contact Info

Product

Resources

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Fermi surface properties of AB₃(A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure