Valence electron distribution in MgB2 studied by accurate diffraction measurements and first principle calculations

Lijun Wu; Yimei Zhu; T. Vogt; Haibin Su; J. W. Davenport; J. Tafto

Home/Archive/arXiv

arXiv · cond-mat/0210107

Valence electron distribution in MgB2 studied by accurate diffraction measurements and first principle calculations

Lijun Wu·Yimei Zhu·T. Vogt·Haibin Su·J. W. Davenport·J. Tafto

View original source ↗Read source document ↗Export metadata ↓

Abstract

We use synchrotron x-ray and precision electron diffraction techniques to determine accurately the structure factors of selected reflections that are sensitive to the valence electron distribution in the superconductor MgB2. These values deviate significantly from calculated structure factors using the scattering factors of free atoms, but agree well with our calculated structure factors based on density functional theory. Having experimentally established the reliability of our firstprinciple calculated structure factors, we present electron density maps of the redistribution of the valence electrons that takes place when hypothetical free atoms of Mg and B in MgB2 interact to form the real crystal.

Explore related subjects

cond-mat.supr-con cond-mat.mtrl-sci

Keep this discovery

BibTeX RIS

Lijun Wu, Yimei Zhu, T. Vogt, Haibin Su, J. W. Davenport, J. Tafto. 2002-10-04. Valence electron distribution in MgB2 studied by accurate diffraction measurements and first principle calculations. https://arxiv.org/abs/cond-mat/0210107

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Out-of-equilibrium relaxation dynamics of the superconducting order parameter in CsV$_3$Sb$_5$

The application of a time-varying strain field drives a superconducting order parameter out of equilibrium. How the order parameter relaxes back to equilibrium depends both on the structure of the superconducting gap and on the nature of quasiparticle scattering. We report the discovery of an ultrasonic attenuation peak inside the superconducting state of the kagome superconductor CsV$_3$Sb$_5$. This peak is the natural consequence of the order parameter relaxation time matching the ultrasonic drive frequency near $T_{\rm c}$. From the measured frequency dependence of the peak, we extract a microscopic scattering time of $\tau_N = 25$ ps. This timescale is two orders of magnitude longer than the elastic scattering time as determined by resistivity measurements, but is comparable to the inelastic scattering time determined by thermal transport. Within the conventional framework of order-parameter relaxation, this implies that elastic scattering is ineffective at relaxing the superconducting condensate, consistent with a sign-preserving $s$-wave state obeying Anderson's theorem.

cond-mat.supr-con↗

arXiv2026

Eight-unit-cell electronic modulations in cuprates originating from local molecular orbitals

The pair density wave (PDW) state with eight-unit-cell (8a0) periodicity has been widely regarded as the primary order in cuprates, yet its existence and origin remain subjects of intense debate. Using spectroscopic imaging scanning tunneling microscopy, we observe spatial modulations of the electronic states with approximately 8a0 periodicity in both the superconducting and insulating regimes of hole-doped Ca2CuO2Cl2 cuprate. We find that the 8a0 spatial patterns are generated by the formation of molecular orbitals by doped holes, which organize into 4a0*4a0 plaquettes as the basic unit. Our results identify the 4a0 molecular orbital as the fundamental electronic building block in cuprates, while the 8a0 PDW represents a spatial subharmonic that emerges at sufficiently high doping.

cond-mat.supr-con↗

arXiv2026

Record-Breaking Elemental Superconductivity in Tetralayer Kagome Borophene

Superconductivity above the liquid-nitrogen temperature remains rare in two-dimensional elemental crystals, where strong covalent bonding often yields high phonon frequencies but insufficient electron-phonon coupling. Here, using first-principles calculations and fully anisotropic Migdal-Eliashberg theory, we predict tetralayer kagome borophene (TKB) stabilized by ABAB covalent stacking, as a liquid-nitrogen-temperature elemental superconductor. With a predicted critical temperature of 102 K, TKB sets a record-high value among previously reported elemental superconductors. Unlike known high-Tc boron-based superconductors dominated by in-plane sigma-bonding states and high-frequency in-plane B-B stretching modes, TKB realizes an out-of-plane s-pz-bonding-mediated pairing mechanism, in which interlayer s-pz bonding states at the Fermi level are strongly coupled to low-frequency out-of-plane vibrations of boron atoms. These results reveal a distinct out-of-plane pairing channel in multilayer borophene and establish covalent stacking engineering as a potential route for high-Tc superconductivity in two-dimensional materials.

cond-mat.supr-con↗