相关论文: Anisotropic Li diffusion in pristine and defective…

X-ray absorption spectroscopy and resonant soft x-ray reflectivity show a non-uniform distribution of oxygen holes in a La2NiO4 - La2CuO4 (LNO-LCO) superlattice, with excess holes concentrated in the LNO layers. Weak ferromagnetism with Tc…

\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $\alpha$-Li$ _{3}$N. Our calculations show that bulk Li$ _{3} $N is a non-magnetic…

The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…

We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…

$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…

Lithium-ion batteries (LIBs) are ubiquitous in everyday applications. However, Lithium (Li) is a limited resource on the planet and is therefore not sustainable. As an alternative to lithium, earth-abundant and cheaper multivalent metals…

Zinc oxynitride (ZnO$_x$N$_y$) has recently emerged as a highly promising band gap-tunable semiconductor material for optoelectronic applications. In this study, a novel DC reactive sputtering protocol was developed to fabricate…

The structural stability, electronic properties and NH$_3$ adsorption properties of pristine, Ti, Zr and F substituted $\alpha$-MoO$_3$ nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set.…

We use a combination of conventional density functional theory (DFT) and post-DFT methods, including the local density approximation plus Hubbard $U$ (LDA+$U$), PBE0, and self-consistent $GW$ to study the electronic properties of…

We address the long-standing question of the nature of oxygen vacancies in strontium titanate, using a combination of density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate in particular the effect of…

Achieving efficient and stable ultraviolet emission is a challenging goal in optoelectronic devices. Herein, we investigate the UV luminescence of zinc germanate Zn2GeO4 microwires by means of photoluminescence measurements as a function of…

First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…

The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…

The discovery of superconductivity in La3Ni2O7 has attracted significant research interest in the field of nickelate superconductors. Despite extensive studies on pristine La3Ni2O7, the impact of oxygen vacancies (VO), a common type of…

We investigated the optical properties of epitaxial \textit{n}- and \textit{p}-type ZnO films grown on lattice-matched ScAlMgO$_4$ substrates. Chemical doping yielded a severe inhomogeneity in a statistical distribution of involved charged…

The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…

Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…

Despite decades of efforts, achieving $p$-type conductivity in the wide band gap ZnO in its ground-state wurtzite structure continues to be a challenge. Here we detail how $p$-type ZnO can be realized in the metastable, high-pressure…

Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…

We present research results on the electronic transport in heterostructures based on p-type nickel oxide (NiO) with the n-type oxide semiconductors zinc oxide (ZnO) and cadmium oxide (CdO). NiO is a desirable candidate for application in…