Related papers: Interplay between strain, defect charge state and …
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe$_2$, a triangular $3\times3$ structural modulation is coupled to a charge modulation. Recent experiments reported evidence for a…
We present a theoretical investigation of epitaxial strain effects on the magnetic fluctuation properties of Mn$_3$Sn noncollinear antiferromagnets. Employing density functional theory (DFT), we uncover significant strain-induced…
The interaction between an electric field and the electric charges in a material is described by electrostatic screening, which in metallic systems is commonly thought to be confined within a distance of the order of the Thomas-Fermi…
Scaling wide-band-gap semiconductors to the ultrathin limit offers a transformative pathway for power electronics, with gallium nitride (GaN) representing a cornerstone material in this class. However, the operational resilience and…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…
Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO$_3$ employing ab-initio dynamical mean-field theory, and put…
Using electronic Raman spectroscopy, we report direct measurements of charge nematic fluctuations in the tetragonal phase of strain-free Ba(Fe$_{1-x}$Co$_{x})_{2}$As$_{2}$ single crystals. The strong enhancement of the Raman response at low…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…
The interplay of lattice, electronic, and spin degrees of freedom at epitaxial complex oxide interfaces provides a route to tune their magnetic ground states. Unraveling the competing contributions is critical for tuning their functional…
The inter-device mismatch and intra-device temporal instability in the nanoscale CMOS circuits is examined from a unified point of view as a static and dynamic parts of the variability con-cerned with stochastic oxide charge trapping and…
Different dopants with their specific dopant concentration can be utilized to produce ferroelectric HfO$_2$ thin films. In this work it is explored for the example of Sr in a comprehensive first-principles study. Density functional…
The electronic properties of polycrystalline lead oxide consisting of a network of single-crystalline $\alpha$-PbO platelets and the formation of the native point defects in $\alpha$-PbO crystal lattice are studied using first principles…
Oxygen-defect control has long been considered an influential tuning knob for producing various property responses in complex oxide films. In addition to physical property changes, modification to the lattice structure, specifically lattice…
Ductile damage models and cohesive laws incorporate the material plasticity entailing the growth of irrecoverable deformations even after complete failure. This unrealistic growth remains concealed until the unilateral effects arising from…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
Mn is used as a dopant to improve the electromechanical properties of perovskite oxides. We elucidate the role of Mn defects and associated vacancies on the electronic, atomic and ferroelectric properties of BaTiO$_3$. Using density…
The interaction of grain boundaries (GBs) with inherent defects and/or impurity elements in multi-crystalline silicon play a decisive role in their electrical behavior. Strain, depending on the types of GBs and defects, plays an important…
Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…