相关论文: Finding the temperature window for atomic layer de…

Ruthenium metal and its oxide stand out for their exceptional catalytic activity, stability in Oxygen Evolution Reactions (OER) and electrical conductivity, making them indispensable in electronics and electrocatalysis. In this study,…

The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic…

In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was employed to predict temperature-dependent thermodynamic…

In this study, the method of low-temperature atomic layer deposition (ALD), which is applied on the soft photo-resist (PR) substrate forming hafnium dioxide (HfO2) at 40 C to 85 C, is reported for the first time. This reveals the potential…

Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…

Tritium permeation into and through materials poses a critical challenge for the development of nuclear fusion reactors. Minimizing tritium permeation is essential for the safe and efficient use of available fuel supplies. In this work, we…

Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages…

Recent theory has predicted large temperature differences between the in-plane (LA and TA) and out-of-plane (ZA) acoustic phonon baths in locally-heated suspended graphene. To verify these predictions, and their implications for…

In this paper we demonstrated the thermal Atomic Layer Deposition (ALD) growth at 250 {\deg}C of highly homogeneous and ultra-thin ($\approx$ 3.6 nm) $Al_2O_3$ films with excellent insulating properties directly onto a monolayer (1L)…

The deuteration of ammonia by D atoms has been investigated experimentally in the sub-monolayer regime on realistic analogues of interstellar dust grain surfaces. About 0.8 monolayer of solid NH3 was deposited on top of an oxidized graphite…

We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…

To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…

The paper presents results for zinc oxide films grown at low temperature regime by Atomic Layer Deposition (ALD). We discuss electrical properties of such films and show that low temperature deposition results in oxygen-rich ZnO layers in…

We report a comprehensive Raman study of the phonon behaviour in PdSe$_2$ in the temperature range of 5 K to 300 K. A remarkable change in the Raman spectrum is observed at 120 K: a significant enhancement of the out-of-plane phonon…

A density functional theory (DFT) approach to computing transition metal oxide heat of formation without adjustable parameters is presented. Different degrees of $d$-electron localization in oxides are treated within the DFT+$U$ approach…

Quantitative predictions of the release of volatile radiocontaminants of ruthenium (Ru) in the environment from either nuclear power plants (NPP) or fuel recycling accidents present significant uncertainties while estimated by severe…

Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…

We derive the phonon damping rate due to the four-phonon Landau-Khalatnikov process in low temperature strongly interacting Fermi gases using quantum hydrodynamics, correcting and extending the original calculation of Landau and Khalatnikov…

We demonstrate that room temperature ferromagnetic response (RT FR) of ZnCoO films grown at low temperature by the Atomic layer Deposition (ALD) method is due to Co metal accumulations at the ZnCoO/substrate interface region. The…

The integration of two-dimensional (2D) materials with functional non-2D materials such as metal oxides is of key importance for many applications, but underlying mechanisms for such non-2D/2D interfacing remain largely elusive at the…