Related papers: Semiconducting nonperovskite ferroelectric oxynitr…
Oxyhydroxide minerals like FeOOH have been a research focus in geology for studying the Earth interior, and also in chemistry for studying oxygen electrocatalysis activity. In this paper we provide first-principles evidence of a new class…
Low-dimensional ferroelectricity and polar materials have attracted considerable attentions for their fascinating physics and potential applications. Based on first-principles calculations, here we investigate the stacking modes and polar…
AgNbO$_3$ is a lead-free perovskite with considerable potential for energy storage and optoelectronic applications, yet its low-temperature crystal structure has remained controversial. In this Letter, we revisit its low-energy structural…
Hafnium dioxide (HfO2) is a promising ferroelectric (FE) material for achieving high-density nonvolatile memory and neuromorphic computing, due to its compatibility with the mainstream integrated circuit technology and the surprisingly…
We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles…
By means of density-functional simulations for half-doped manganites, such as pseudocubic Pr0.5Ca0.5MnO3 and bilayer PrCa2Mn2O7, we discuss the occurrence of ferroelectricity and we explore its crucial relation to the crystal structure and…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…
We investigate the properties of oxygen-functionalized carbides of lanthanide elements with the composition M2CO2 (M=Gd, Tb,Dy) that form two-dimensional (2D) structures. Our ab initio calculations reveal that oxygen termination turns M2C…
Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-,…
Ferroelectric HfO2-based materials hold great potential for widespread integration of ferroelectricity into modern electronics due to their robust ferroelectric properties at the nanoscale and compatibility with the existing Si technology.…
We use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at their limit of miniaturization: single unit cell with termination to allow centrosymmetry. We…
Ferroelectricity in the complementary metal-oxide semiconductor (CMOS)-compatible hafnia (HfO$_2$) is crucial for the fabrication of high-integration nonvolatile memory devices. However, the capture of ferroelectricity in HfO$_2$ requires…
Ferroelectrics feature spontaneous electric dipolar order reconfigurable via electric fields. Recent theoretical studies of the collective excitations of this electric dipolar order give rise to the hope that "ferron" quasiparticles may…
Multiferroics are a unique class of materials where magnetic and ferroelectric orders coexist. The research on multiferroics contributes significantly to the fundamental understanding of the strong correlations between different material…
Ferroelectric materials promise exceptional attributes including low power dissipation, fast operational speeds, enhanced endurance, and superior retention to revolutionize information technology. However, the practical application of…
Ferroelectric switching is unambigiously demonstrated for the first time in a III-V semiconductor based material: AlScN -- A discovery which could help to satisfy the urgent demand for thin film ferroelectrics with high performance and good…
Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…
Ferrons are quantum excitations of electric polarization in ferroelectrics and electric analogues of magnons but have lacked direct experimental verification at room temperature. We harness the coupling of soft phonons and ferroelectric…
Recent advancements underscore the critical need to develop ferroelectric materials compatible with silicon. We systematically explore possible ferroelectric silicon quantum films and discover a low-energy variant (hex-OR-2*2-P) with energy…
Fluorite-type $\mathrm{HfO_2}$-based ferroelectric (FE) oxides have rekindled interest in FE memories due to their compatibility with silicon processing and potential for high-density integration. The polarization characteristics of FE…