$Abinitio$ study of Li-Mg-B superconductors

Abstract

LiB, a predicted layered compound analogous to the MgB${}_2$ superconductor, has been recently synthesized via cold compression and quenched to ambient pressure, yet its superconducting properties have not been measured. According to prior isotropic superconductivity calculations, the critical temperature ($T_{\mathrm{c}}$) was expected to be only 10$-$15 K. Using the anisotropic Migdal-Eliashberg formalism, we show that the $T_{\mathrm{c}}$ may actually exceed 32 K. Our analysis of the contribution from different electronic states helps explain the detrimental effect of pressure and doping on the compound's superconducting properties. In the search for related superconductors, we screened Li-Mg-B binary and ternary layered materials and found metastable phases with $T_{\mathrm{c}}$ close to or even 10$-$20% above the record 39 K value in MgB${}_2$. Our reexamination of the Li-B binary phase stability reveals a possible route to synthesize the LiB superconductor at lower pressures readily achievable in multianvil cells.

References in corpus (26)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Van der Waals density functionals applied to solids
• Maximally localized Wannier functions: Theory and applications
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Wannier90 as a community code: new features and applications
• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• van der Waals forces in density functional theory: The vdW-DF method
• Anisotropic Migdal-Eliashberg theory using Wannier functions
• Spin signature of nonlocal-correlation binding in metal organic frameworks
• Elastic properties of mono- and polycrystalline hexagonal AlB2-like diborides of s, p and d metals from first-principles calculations
• Carbon substitution in MgB2 single crystals: structural and superconducting properties
• Electronic structure of superconducting MgB2 and related binary and ternary borides
• Pressure-induced Superconductivity at 32 K in MoB2
• Stability of 41 metal - boron systems at 0 GPa and 30 GPa from first principles
• Theoretical study of metal borides stability
• Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB2
• Possible routes for synthesis of new boron-rich Fe-B and Fe(1-x)Cr(x)B4 compounds
• Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors
• Doping-induced superconductivity of ZrB${}_2$ and HfB${}_2$
• MgB2 single crystals substituted with Li and with Li-C: Structural and superconducting properties
• Role of charge doping and lattice distortions in codoped Mg_{1-x}(AlLi)_{x}B_2 compounds
• Effect of pressure on the superconducting Tc of MgB2
• Combining the advantages of superconducting MgB2 and CaC6 in one material: suggestions from first-principles calculations
• On Electron Transport in ZrB12, ZrB2 and MgB2

Cited by in corpus (7)

• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Prospect of high-temperature superconductivity in layered metal borocarbides
• Thermodynamic stability of Li-B-C compounds from first principles
• Stability-superconductivity map for compressed Na-intercalated graphite
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions