Related papers: Intrinsic defect intolerance in the ultra-pure met…
The recently discovered material PtSn$_4$ is known to exhibit extremely large magnetoresistance (XMR) that also manifests Dirac arc nodes on the surface. PdSn$_4$ is isostructure to PtSn$_4$ with same electron count. We report on the…
PbZrxTi1-xO3 (PZT) is one of the technologically most important ferroelectric materials. Bulk single-domain single crystals of PZT have never been synthesized for a significant compositional range across the solid-solution phase diagram.…
The term defect tolerance (DT) is used often to rationalize the exceptional optoelectronic properties of Halide Perovskites (HaPs) and their devices. Even though DT lacked direct experimental evidence, it became a "fact" in the field. DT in…
Crystal defects crucially influence the properties of crystalline materials and have been extensively studied. Even for the simplest type of defect - the point defect - however, basic properties such as their diffusive behavior, and their…
We report on the growth of stoichiometric Sr$_2$IrO$_4$ single crystals, which allow us to unveil their intrinsic magnetic properties. The effect of different growth conditions has been investigated for crystals grown by the flux method. We…
Mott metal-insulator transitions possess electronic, magnetic, and structural degrees of freedom promising next generation energy-efficient electronics. We report a previously unknown, hierarchically ordered state during a Mott transition…
This study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn$_3$P$_2$ using \emph{ab initio} density functional theory combined with an extensive potential energy landscape search.…
PtPb$_4$ is a type II superconductor with a bulk critical temperature $T_{c}\approx 3 $K and an upper critical field of $H_{c2}=0.36 $T. PtPb$_4$ is related to non-superconducting PtSn$_4$, which presents nodal arc states at the surface.…
High quality single crystals of UPt_3 have been prepared by vertical float-zone refining in ultra-high vacuum. We find that the superconducting transition temperature can be varied systematically by annealing, revealing that the transition…
The delafossite metals PdCoO$_{2}$, PtCoO$_{2}$ and PdCrO$_{2}$ are among the highest conductivity materials known, with low temperature mean free paths of tens of microns in the best as-grown single crystals. A key question is whether…
Black phosphorus is a monoatomic semiconducting layered material that degrades exothermically in the presence of light and ambient contaminants. Its degradation dynamics remain largely unknown. Even before degradation, local-probe studies…
InSe is a van der Waals semiconductor in which mechanical flexibility, high electronic mobility, and non-trivial electronic structures converge, making it an attractive platform for both intriguing fundamental studies and promising device…
Note: This paper has been published in Physical Chemistry Chemical Physics, which can be viewed at the following URL: http://doi.org/10.1039/C5CP03102H Cs2SnI6, a rarely studied perovskite variant material, is recently gaining a lot of…
Calculations within density functional theory on the basis of the local density approximation are carried out to study the properties of intrinsic point defects in aluminum antimonide. Special care is taken to address finite-size effects,…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…
Disordered hyperuniform systems are exotic states of matter that completely suppress large-scale density fluctuations like crystals, and yet possess no Bragg peaks similar to liquids or glasses. Such systems have been discovered in a…
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic…
Chemical space which encompasses all stable compounds is unfathomably large and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests that many physical quantities exhibit…
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessary in thermodynamic equilibrium spontaneous defect formation…