Superconductivity of metallic boron in MgB2

Superconductivity of metallic boron in MgB2

October 22, 2018 | J. Kortus, I.I. Mazin, K.D. Belashchenko, V.P. Antropov, L.L. Boyer
The superconductivity of MgB₂ is analyzed in this study, revealing its structure and electronic properties. MgB₂ forms a honeycomb lattice with magnesium as a space filler. Band structure calculations show that Mg is substantially ionized, and the bands at the Fermi level mainly derive from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizeable electron-phonon coupling. Using the rigid atomic sphere approximation and an analogy to Al, the coupling constant λ is estimated to be of order 1. High phonon frequencies, estimated via zone-center frozen phonon calculations to be between 300 and 700 cm⁻¹, contribute to a high critical temperature, consistent with recent experiments. Thus, MgB₂ can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen. The study discusses the electronic structure of MgB₂, which has a structure similar to AlB₂. Borons form a primitive honeycomb lattice, and the compound exhibits strong covalent B-B bonding and strong electron-phonon interactions. The electronic structure calculations show that the compound is not only quite ionic with a reasonable DOS but also has strong covalent B-B bonding, leading to strong electron-phonon interactions. The resulting band structure is typical for an sp-metal, with a typical DOS. The strong bonding induces strong electron-ion scattering and hence strong electron-phonon coupling. The high frequency of boron vibrations, combined with reasonable soft force constants, contributes to superconductivity. The study also presents a semiquantitative estimate of the electron-phonon coupling constant, arguing that the combination of strong bonding, reasonable N(0), and high phonon frequency is responsible for the high transition temperature in this compound. The McMillan-Hopfield formula is used to estimate the coupling constant, and the critical temperature is calculated to be approximately 22 K. The study compares MgB₂ with Al, noting that the RMTA in MgB₂ is a worse approximation than in Al. The study suggests that isovalent doping may be beneficial if it increases the density of states N(0), and lattice expansion due to Ca doping could lead to an overall increase of the density of states and reduce p_z-s-p_z hopping. Na is proposed as another interesting dopant. The study outlines directions for further theoretical investigation, including EPC calculations beyond RMTA and calculations for hypothetical CaB₂ and BeB₂.The superconductivity of MgB₂ is analyzed in this study, revealing its structure and electronic properties. MgB₂ forms a honeycomb lattice with magnesium as a space filler. Band structure calculations show that Mg is substantially ionized, and the bands at the Fermi level mainly derive from B orbitals. Strong bonding with an ionic component and considerable metallic density of states yield a sizeable electron-phonon coupling. Using the rigid atomic sphere approximation and an analogy to Al, the coupling constant λ is estimated to be of order 1. High phonon frequencies, estimated via zone-center frozen phonon calculations to be between 300 and 700 cm⁻¹, contribute to a high critical temperature, consistent with recent experiments. Thus, MgB₂ can be viewed as an analog of the long sought, but still hypothetical, superconducting metallic hydrogen. The study discusses the electronic structure of MgB₂, which has a structure similar to AlB₂. Borons form a primitive honeycomb lattice, and the compound exhibits strong covalent B-B bonding and strong electron-phonon interactions. The electronic structure calculations show that the compound is not only quite ionic with a reasonable DOS but also has strong covalent B-B bonding, leading to strong electron-phonon interactions. The resulting band structure is typical for an sp-metal, with a typical DOS. The strong bonding induces strong electron-ion scattering and hence strong electron-phonon coupling. The high frequency of boron vibrations, combined with reasonable soft force constants, contributes to superconductivity. The study also presents a semiquantitative estimate of the electron-phonon coupling constant, arguing that the combination of strong bonding, reasonable N(0), and high phonon frequency is responsible for the high transition temperature in this compound. The McMillan-Hopfield formula is used to estimate the coupling constant, and the critical temperature is calculated to be approximately 22 K. The study compares MgB₂ with Al, noting that the RMTA in MgB₂ is a worse approximation than in Al. The study suggests that isovalent doping may be beneficial if it increases the density of states N(0), and lattice expansion due to Ca doping could lead to an overall increase of the density of states and reduce p_z-s-p_z hopping. Na is proposed as another interesting dopant. The study outlines directions for further theoretical investigation, including EPC calculations beyond RMTA and calculations for hypothetical CaB₂ and BeB₂.
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