相关论文: A small shoulder of optical absorption in polycrys…

The band structures and optical properties of monoclinic HfO2 are investigated by the local density approximation (LDA)+U approach. With the on-site Coulomb interaction being introduced to 5d orbitals of Hf atom and 2p orbitals of O atom,…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…

Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…

The electronic structures and optical properties of cubic HfO2 are calculated by means of generalized gradient approximation (GGA) +U approach. Without on-site Coulomb interactions, the band gap of cubic HfO2 is 2.92eV, much lower than the…

The nonlinear optical properties and electro-optic effects of some oxygen-octahedric ferroelectrics are studied by the density functional theory (DFT) in the local density approximation (LDA) expressions based on first principle…

Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of materials with an electric dipole that can be switched by external electric fields. Spontaneous polarization is a crucial ferroelectric property,…

Measuring rest-frame ultraviolet rotational transitions from the Lyman and Werner bands in absorption against a bright background continuum is one of the few ways to directly measure molecular hydrogen (H2). Here we report the detection of…

We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…

The electronic properties of graphene on top of ferroelectric HfO$_2$ substrates in orthorhombic phase with space group Pca2$_1$ are investigated using density functional theory calculations. The space group Pca2$_1$ was recently identified…

We perform detailed spectroscopic analysis and numerical modelling of an H2-bearing damped Lyman-alpha absorber (DLA) at zabs = 2.05 towards the quasar FBQS J2340-0053. Metal absorption features arise from fourteen components spread over…

Thin films of HfO2 doped with 4% La were fabricated on LSMO/STO (100) substrates using pulsed laser deposition. The stability of the ferroelectric orthorhombic phase in the hafnia films was investigated with respect to varying oxygen…

In order to interpret H2 (molecular hydrogen) quasar absorption line observations of damped Ly-alpha systems (DLAs) and sub-DLAs, we model their H2 abundance as a function of dust-to-gas ratio, including H2 self-shielding and dust…

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 electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…

To interpret H_2 quasar absorption line observations in Damped Ly-alpha clouds (DLAs), we model the H_2 spatial distribution within a DLA. Based on numerical simulations of disk structures with parameters similar to those derived for such…

Recent observations of unusual ferroelectricity in thin films of HfO_2 and related materials have attracted broad interest to the materials and led to the emergence of a number of competing models for observed behaviors. Here we develop the…

Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…

Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…

We report laboratory measurements of the absorption coefficient of solid para-H2, within the wavelength range from 1 to 16.7 micron, at high spectral resolution. In addition to the narrow rovibrational lines of H2 which are familiar from…