相关论文: On the elusive anti-bayerite structure

Electronic properties of spin polarized antiferromagnetic ACrO3 (A = La, Y) are explored with Hubbard Model using Density Functional Theory (DFT). These two isostructural systems are investigated using the different Hubbard energy and…

Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…

This study investigates the photocatalytic nitrogen fixation on a cation-doped surface (Bi$_{x}$M$_{y}$)$_2$MoO$_6$ where (M = Fe, La, Yb) in both the orthorhombic and monoclinic configurations using a density functional theory (DFT)…

We have investigated the structure of Co$_2$CO$_3$(OH)$_2$ using Density Functional Theory (DFT) simulations as well as Powder X-Ray Diffraction (PXRD) measurements on samples synthesized via deposition from aqueous solution. We consider…

The $N=Z=36$ nucleus $^{72}$Kr has been studied by inelastic scattering at intermediate energies. Two targets, $^{9}$Be and $^{197}$Au, were used to extract the nuclear deformation length, $\delta_\text{N}$, and the reduced $E2$ transition…

Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the…

We report the structural, magnetic and electrical transport properties of Y$_2$Ir$_{2-x}$Cr$_x$O$_7$ pyrochlore iridates. The chemical doping leads to order of magnitude enhancement of electrical conductivity. The introduction of Cr3+ at…

High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, we investigate Sr doping effects on B-site cation oxidation…

We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…

The structural environment of substitutional Cr3+ ion in a natural pyrope Mg3Al2Si3O12 has been investigated by Cr K-edge Extended X-ray Absorption Fine Structure (EXAFS) and X-ray Absorption Near Edge Structure (XANES) coupled with…

The radicals HCO and CH$_3$ on carbon monoxide ice surfaces were simulated using density functional theory. Their binding energy on amorphous CO ice shows broad distributions, with approximative average values of 500 K for HCO and 200 K for…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…

Density Functional Theory calculations have been performed to obtain lattice parameters, elastic constants, and electronic properties of ideal pyrochlores with the composition A$_2$B$_2$O$_7$ (where A=La,Y and B=Ti,Sn,Hf, Zr). Some thermal…

Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…

BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…

Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. Electrostatic surface effects are decomposed from the internal lattice…

The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…

The liquid crystalline 4-pentylphenyl-4'-decyloxythiobenzoate is investigated in various temperature programs for determination of crystallization kinetics and glassforming properties. The Avrami model, Augis-Bennett method and…

The optimal kinematic parameters for the formation of the most stabilized products in direct three-body recombination Cs+ + Br- + R ---> CsBr + R with R = Hg, Xe, Kr are determined by the deformed polyhedron method for the third body energy…

The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…