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- W2528291202 abstract "Ab initio pseudopotential calculations have been made to calculate the structural, electronic, vibrational, and superconducting properties of the borocarbide superconductors ${RM}_{2}{mathrm{B}}_{2}mathrm{C}phantom{rule{0.28em}{0ex}}(R=text{Lu},mathrm{La},mathrm{Y};phantom{rule{0.28em}{0ex}}M=text{Ni},mathrm{Pd},mathrm{Pt})$. Using the electronic and vibrational spectra, the average electron-phonon coupling parameter is calculated to be 0.78, 0.83, 0.96, and 1.48 for ${mathrm{LaPt}}_{2}{mathrm{B}}_{2}mathrm{C}, {mathrm{LuNi}}_{2}{mathrm{B}}_{2}mathrm{C}, {mathrm{YPt}}_{2}{mathrm{B}}_{2}mathrm{C}$, and ${mathrm{YPd}}_{2}{mathrm{B}}_{2}mathrm{C}$, respectively. From a detailed spectral analysis throughout the irreducible Brillouin zone (IBZ), we found that the highest contribution to the electron-phonon coupling parameter for these materials comes from the acoustic and low-frequency optical modes characterized with anomalous dispersion, instead of the ${A}_{1g}$ optical-phonon mode claimed in previous studies. Using the calculated electron-phonon coupling parameter values, the superconducting critical temperatures for ${mathrm{LaPt}}_{2}{mathrm{B}}_{2}mathrm{C}, {mathrm{LuNi}}_{2}{mathrm{B}}_{2}mathrm{C}, {mathrm{YPt}}_{2}{mathrm{B}}_{2}mathrm{C}$, and ${mathrm{YPd}}_{2}{mathrm{B}}_{2}mathrm{C}$ are found to be 10.40, 15.94, 11.30, and 20.60 K, respectively, which are in good accordance with their experimental values of 10.50, 16.10, 10.00, and 21.00 K." @default.
- W2528291202 created "2016-10-14" @default.
- W2528291202 creator A5002845090 @default.
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- W2528291202 creator A5053367358 @default.
- W2528291202 creator A5071938091 @default.
- W2528291202 creator A5081498902 @default.
- W2528291202 date "2015-08-20" @default.
- W2528291202 modified "2023-10-18" @default.
- W2528291202 title "<i>Ab initio</i>investigation of BCS-type superconductivity in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>LuNi</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant=normal>B</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant=normal>C</mml:mi></mml:math>-type superconductors" @default.
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- W2528291202 doi "https://doi.org/10.1103/physrevb.92.054510" @default.
- W2528291202 hasPublicationYear "2015" @default.
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