The origin of anisotropy and high density of states in the electronic structure of CrGeC by means of polarized soft X-ray spectroscopy and ab initio calculations
arXiv:1509.09190 · doi:10.1088/0953-8984/27/41/415501
Abstract
The anisotropy in the electronic structure of the inherently nanolaminated ternary phase CrGeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of CrGeC. The Cr , C , and Ge , emission spectra are interpreted with first-principles density-functional theory (DFT) including core-to-valence dipole transition matrix elements. For the Ge states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should affect the thermal expansion coefficient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow core levels to the valence band explain the large Ge density of states at the Fermi level.
8 pages, 5 figures, http://iopscience.iop.org/article/10.1088/0953-8984/27/41/415501/meta;jsessionid=871D247E3FCB99A5EEB41A656054C246.c1
References in corpus (14)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Bonding mechanism in the nitrides Ti2AlN and TiN: an experimental and theoretical investigation
- The electronic structure of GaN and Ga investigated by soft x-ray spectroscopy and first-principles methods
- Electronic structure and chemical bonding in Ti2AlC investigated by soft x-ray emission spectroscopy
- Electronic structure investigation of Ti3AlC2, Ti3SiC2, and Ti3GeC2 by soft-X-ray emission spectroscopy
- Electronic structure and chemical bonding of nc-TiC/a-C nanocomposites
- Electronic structure and chemical bonding in Ti4SiC3 investigated by soft x-ray emission spectroscopy and first principle theory
- Energy Dependence of Cu L2,3 Satellites using Synchrotron Excited X-ray Emission Spectroscopy
- Electronic correlation effects in the Cr2GeC Mn+1AXn phase
- The electronic-structure origin of the anisotropic thermopower of nanolaminated Ti3SiC2 determined by polarized x-ray spectroscopy and Seebeck measurements
- Electronic structure investigation of the cubic inverse perovskite Sc3AlN
- Spin transition in LaCoO3 investigated by resonant soft X-ray emission spectroscopy
- Anisotropy in the electronic structure of V2GeC investigated by soft x-ray emission spectroscopy and first-principles theory
- Large magnetic circular dichroism in resonant inelastic x-ray scattering at the Mn L-edge of Mn-Zn ferrite