相关论文: Phase Competition in HfO$_2$ with Applied Electric…
Doped HfO2 thin films exhibit robust ferroelectric properties even for nanometric thicknesses, are compatible with current Si technology and thus have great potential for the revival of integrated ferroelectrics. Phase control and…
The metastability of the polar phase in HfO2, despite its excellent compatibility with the complementary metal-oxide-semiconductor process, remains a key obstacle for its industrial applications. Traditional stabilization approaches, such…
It has been recently demonstrated that the magnetic state of FeRh can be controlled by electric fields in FeRh/BaTiO$_{\text{3}}$ heterostructures [R.O. Cherifi et al. Nature Mater. 13, 345 (2014)]. Voltage-controlled changes in the…
Though the electrical responses of the various polymorphs found in ferroelectric polycrystalline thin film HfO$_2$ are now well characterized, little is currently understood of this novel material's grain sub-structure. In particular, the…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
The metastable nature of the ferroelectric phase of HfO$_2$ is a significant impediment to its industrial application as a functional ferroelectric material. In fact, no polar phases exist in the bulk phase diagram of HfO$_2$, which shows a…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
Defects such as oxygen vacancy are widely considered to be critical for the performance of HfO2-based devices, and yet atomistic mechanisms underlying various exotic effects such as wake-up and fluid imprint remain elusive. Here, guided by…
First-principles calculations based on density-functional theory in the pseudo-potential approach have been performed for the total energy, crystal structure and cell polarization for SrTaO$_2$N/SrTiO$_3$ heterostructures. Different…
Ferroelectric photovoltaics (FPVs) have drawn much attention owing to their high stability, environmental safety, anomalously high photovoltages, coupled with reversibly switchable photovoltaic responses. However, FPVs suffer from extremely…
We use density functional theory and Monte Carlo lattice simulations to investigate the structure of ZrO$_{2}$ monolayers on Si(001). Recently, we have reported on the experimental growth of amorphous ZrO$_{2}$ monolayers on silicon and…
Ground-state structure is found and pressure-induced phase transitions up to 210 kbar are studied in mercury titanate from first principles within the density functional theory. It is established that the $R3c$ structure experimentally…
We present $ab$ $initio$ study of the electronic stopping power of protons and helium ions in an insulating material, HfO$_{2}$. The calculations are carried out in channeling conditions with different impact parameters by employing…
The epitaxial strain effects on the magnetic ground state of YTiO$_3$ films grown on LaAlO$_3$ substrates have been studied using the first-principles density-functional theory. With the in-plane compressive strain induced by LaAlO$_3$…
Physical effects caused by the presence of interfaces between the domains of coexisting ferroelectric and antiferroelectric phases in solid solutions with small difference in free energies of the ferroelectric and antiferroelectric states…
Ferroelectricity in hafnia is often regarded as a breakthrough discovery in ferroelectrics, potentially able to revolutionize the whole field. Despite increasing interests, a comprehensive understanding of the many factors driving the…
Ferroelectric hafnium zirconium oxide (HZO) thin films show significant promise for applications in ferroelectric random-access memory, ferroelectric field-effect transistors, and ferroelectric tunneling junctions. However, there are…
The interest in the ferroelectric non-volatile memory as a candidate for low power consumption electronic memories was raised after the discovery of ferroelectricity in hafnium oxide. Doping by different elements of hafnia films allows…
In recent years, methods have been developed that allow first-principles electronic-structure calculations to be carried out under conditions of fixed electric field. For some purposes, however, it is more convenient to work at fixed…
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…