相关论文: Zirconia and hafnia polymorphs -- ground state str…

Nanoscale ferroelectrics that can be integrated into microelectronic fabrication processes are highly desirable for low-power computing and non-volatile memory devices. However, scalable novel ferroelectric materials, such as hafnium oxide…

Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic half-metals, while other structures have antiferromagnetic…

Hafnia-based ferroelectrics have become a valuable class of electronic functional materials at the nanoscale, showing great potential for next-generation memory and logic devices. However, more robust ferroelectric properties and better…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…

Fission-fragment mass and total-kinetic-energy distributions following fission of the fermium isotopes $^{256,258,260}\text{Fm}$ at low excitation energy have been calculated using the Brownian shape-motion model. A transition from…

The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted…

The parametrization D1M of the Gogny energy density functional is used to study fission in the odd-mass Uranium and Plutonium isotopes with A=233,\ldots,249 within the framework of the Hartree-Fock-Bogoliubov (HFB) Equal Filling…

By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric…

Ferroelectricity, especially in hafnia-based thin films at nanosizes, has been rejuvenated in the fields of low-power, nonvolatile and Si-compatible modern memory and logic applications. Despite tremendous efforts to explore the formation…

We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…

We report on the results of the calculations of the low energy excitation patterns for three Zirconium isotopes, viz. $^{80}$Zr$_{40}$, $^{96}$Zr$_{56}$ and $^{110}$Zr$_{70}$, reported by other authors to be doubly-magic tetrahedral nuclei…

Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…

In the present paper, hcp Re was investigated in terms of its structural, elastic, mechanical and thermodynamic properties using density-functional theory (DFT). The local density approximation was employed for the exchange-correlation…

We study the thermal behavior of quarkonia and fully-heavy tetraquark states associated to the charmonium, bottomonium and bottom-charmonium mass spectra. The starting point is the Schr\"odinger formalism with a vacuum Cornell-like…

Flexoelectricity, inherent in all materials, offers a promising alternative to piezoelectricity for nanoscale actuation and sensing. However, its widespread application faces significant challenges: differentiating flexoelectric effects…

We present a novel density functional for liquid 4He, properly accounting for the static response function and the phonon-roton dispersion in the uniform liquid. The functional is used to study both structural and dynamical properties of…

For muonic hydrogen, positronium, and ordinary hydrogen, we show that the existence of a relativistic two-body wave equation whose energy levels are physically accurate to order $(Z\alpha )^4$ (where $Z\alpha$ is the binding coupling…

Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…

The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…