title: Pressure effects on the electronic structure and superconducting critical temperature of Li2B2.
abstract: We present the structural, electronic and superconducting properties of Li2B2 under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E2g phonon mode and superconducting critical temperature Tc were calculated for pressures up to 20 GPa. We predicted that the superconducting critical temperature of Li2B2 is about 11 K and this decreases as pressure increases. We found that even though the lattice dynamics of the E2g phonon mode is similar to MgB2, the reduction of the σ-band density of states at Fermi level and the raising of the E2g phonon frequency with pressure were determinant to decrease λ and consequently Tc.
authors.affiliation: Facultad de Ciencias Físico-Matemáticas, Universidad Autónoma de Nuevo León, Ciudad Universitaria 66450, San Nicolás de los Garza, NL, Mexico. Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados del I.P.N., Cordemex 97310, Mérida, Yucatán, Mexico.
authors.forename: E
authors.initials: E
authors.lastname: Martínez-Guerra
authors.forename: F
authors.initials: F
authors.lastname: Ortíz-Chi
authors.forename: S
authors.initials: S
authors.lastname: Curtarolo
authors.forename: R
authors.initials: R
authors.lastname: de Coss
mesh_terms: D001965:Bromides / Q000737:chemistry*; D004583:Electrons; D018020:Lithium Compounds / Q000737:chemistry*; D060739:Phonons; D011312:Pressure; D011789:Quantum Theory; D013696:Temperature; D013816:Thermodynamics
chemical_list: D001965:Bromides; D018020:Lithium Compounds; C040949:lithium bromide