arXiv subjects

M. Krajci

Publications and source records attributed to M. Krajci.

2 recordsLinked to original sources

arXiv2013

Prediction of stable insulating intermetallic compounds

We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown metal-based insulators, some with large gaps exceeding 1 eV, such as Al2Fe and Al4IrRe. We confirm large gaps using a hybrid density functional including exact exchange, and predict a gap of 2.2 eV for AlMnSi in the Pearson type tP6 structure, which is a chemically ordered ternary variant of the prototype MoSi2 (Pearson type tI6) structure.

cond-mat.mtrl-sci↗

arXiv2009

Quasiperiodic free electron metal layers

Using electron diffraction, we show that free electron metals such as sodium and potassium form a highly regular quasiperiodic monolayer on the fivefold surface of icosahedral Al-Pd-Mn and that the quasiperiodicity propagates up to the second layer in sodium. Our photoelectron spectroscopy results show that the quasicrystalline alkali metal adlayer does not exhibit a pseudogap near the Fermi level, thought to be charactersitic for the electronic structure of quasicrystalline materials. Calculations based on density functional theory provide a model structure for the quasicrystalline alkali metal monolayer and confirm the absence of a pseudogap.

cond-mat.mtrl-sci↗