相关论文: Hexagonal $ABC$ as semiconducting ferroelectrics

Ferroelectric nematic fluids are promising materials for tunable nonlinear photonics, with applications ranging from second harmonic generation to sources of entangled photons. However, the few reported values of second-order…

Atomic-scale ferroelectrics are of great interest for high-density electronics, particularly field-effect transistors, low-power logic, and nonvolatile memories. We devised a film with a layered structure of bismuth oxide that can stabilize…

The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…

LiOsO3 is one of the first materials identified in a recent literature as a 'polar metal', a class of materials that are simultaneously noncentrosymmetric and metallic. In this work, the linear and nonlinear optical susceptibility of LiOsO3…

Layered perovskites are a versatile class of ferroelectrics with their structural anisotropy reflected in unusual electrostatics that give rise to exceptional ferroelectric properties. These materials fall into four main families:…

The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with very high dielectric constants (69 $<$ $\epsilon$ $<$ 101)…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Halide perovskite (HaP) semiconductors are revolutionizing photovoltaic (PV) solar energy conversion by showing remarkable performance of solar cells made with esp. tetragonal methylammonium lead tri-iodide (MAPbI3). In particular, the low…

Lithium borocarbide, LiBC, a member of the Z = 4.67 family of materials, is not a superconductor. Using ternary combinations of elements that give Z = 4.67 and the material specific characterization dataset (MSCD) scheme, we discover other…

Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…

Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search…

We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…

Inorganic perovskite oxide ferroelectrics have recently generated substantial interest for photovoltaic applications; however, existing materials suffer from excessive electronic band gaps and insufficient electric polarization. The recent…

Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al. Appl. Phys. Lett. 103, 251605 (2013)] we investigate structural, electronic and vibrational properties of bulk, bilayer and…

Single crystal synthesis, structure, electric polarization and heat capacity measurements on hexagonal InMnO3 show that this small R ion in the RMnO3 series is ferroelectric (space group P63cm). Structural analysis of this system reveals a…

Conversion of mechanical forces to electric signal is possible in non-centrosymmetric materials due to linear piezoelectricity. The extraordinary mechanical properties of two-dimensional materials and their high crystallinity make them…

Recent studies suggest that piezoelectric polarization can play an important role in determining the electronic and optical properties of nanoscale nitride heterostructures. Among a few models available, recent first-principles calculations…

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)…

A binary mixture of ferroelectric liquid crystals (FLCs) was used for the design of a channel waveguide. The FLCs possess two important functionalities: a chromophore with a high hyperpolarizability $\beta$ and photoreactive groups. The…

A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…