相关论文: Structural Polymorphism Kinetics Promoted by Charg…

The microscopic doping mechanism behind the superconductor-to-insulator transition of a thin film of YBa2Cu3O7 was recently identified as due to the migration of O atoms from the CuO chains of the film. Here we employ density-functional…

Zirconia (ZrO2) and hafnia (HfO2) are leading candidates for replacing SiO2 as the gate insulator in CMOS technology. Amorphous versions of these materials (a-ZrO2 and a-HfO2)) can be grown as metastable phases on top of a silicon buffer;…

LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the…

Divalent tin oxides have attracted considerable attention as novel p-type oxide semiconductors, which are essential for realizing future oxide electronic devices. Recently, p-type Sn2Nb2O7 and SnNb2O6 were developed; however, enhanced hole…

Due to traits of CMOS compatibility and scalability, HfO2-based ferroelectrics are promising candidates for next-generation memory devices. However, their commercialization has been greatly hindered by reliability issues, with fatigue being…

Since oxide materials like Sr$_2$FeMoO$_6$ are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of…

We have investigated the interaction of oxygen vacancies and 180-degree domain walls in tetragonal PbTiO3 using density-functional theory. Our calculations indicate that the vacancies do have a lower formation energy in the domain wall than…

We have carried out extensive comparative studies of the structural and transport properties of CaRuO$_3$ thin films grown under various oxygen pressure. We find that the preferred orientation and surface roughness of the films are strongly…

We use first-principles calculations to investigate the stability of bi-axially strained \textit{Pnma} perovskite CaMnO$_3$ towards the formation of oxygen vacancies. Our motivation is provided by promising indications that novel material…

Since its discovery, ferroelectric hafnia has been extensively studied due to its CMOS-compatibility and ability to remain polarized at sub-10 nm thicknesses. The ferroelectric behaviour is generally attributed to a polar orthorhombic…

Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…

The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 {\AA} from the…

Ferroelectric domains are mesoscale structures that mediate between synchronized atomic-scale ion displacements and switchable macroscopic polarization. Here, we evaluated the randomness of the domain distribution at the onset of…

Resonant optical excitation of apical oxygen vibrational modes in the normal state of underdoped YBa2Cu3O6+x induces a transient state with optical properties similar to those of the equilibrium superconducting state. Amongst these, a…

Phase stabilization continues to be a critical issue in hafnium oxide (HfO$_2$) due to the interdependence of various contributing factors. Using first-principles calculations, we analyze the effects of strain and doping on stabilizing the…

First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…

Since the discovery of ferroelectricity in HfO$_2$ thin films, significant research has focused on Zr-doped HfO$_2$ and solid solution (Hf,Zr)O$_2$ thin films. Functional properties can be further tuned via multilayering, however, this…

We clarify the nature of hafnia as a proper ferroelectric and show that there is a shallow double well involving a single soft polar mode as in well-known classic ferroelectrics. Using symmetry analysis, density-functional theory (DFT)…

We provide a first-principles description of the crystalline and oxygen-deficient Ta2O5 using refined computational methods and models. By performing calculations on a number of candidate structures, we determined the low-temperature phase…

We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crystal habit with the oxygen chemical potential allow for a…