In the present study, first-principles calculations based on density functional theory (DFT) are carried out to study how the presence of point defects (vacancy, interstitial and antisite) affects the mechanical and thermal properties of Gd2Zr2O7 pyrochlore. As compared with the pure Gd2Zr2O7,...
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DFT-based AIMD simulations at 300 K were performed for CeO2with and without Zr (SI Supplementary Fig.16). The average displacement of Zr away from its equilibrium site is 0.14\({{{\text{\AA}}}\), i.e., 27% larger than for Ce. The radial distribution function (Fig.5d) characterizes...
In this study, we employed first-principles density functional theory (DFT) calculations to investigate the structural and energetic characteristics of hcp-Zr/bcc-Mo thin-film coating interfaces fabricated by PVD. Although numerous calculations have been done on the Mo and Zr surfaces, the Zr/Mo ...
The structures of ZrnPdm(n+m≤5) mixed clusters have been optimized,and their ground state averaged blinding energy,fragmentation,HOMO-LUNO gap have been computed by the Density Functional Theory(DFT) method with Relativistic Effective Core Potential(RECP) in Gaussian 03 program.The results show th...
利用DFT+U 方法”…,人们成功地研究了含有氧空位的二氧化铈(ce晚,)的能带与电子结构ns删。在 Coulomb U参数来描述Ce4f电子的在位库仑相互作用(on-site self-interaction 于消除自相互作用所带来的误差(the error),从而改进对电子关 联作用的描述。 第四章金属掺杂Ce02体性质的研究 第四章金属掺杂CeO:体性质的...
To understand the electronic and topological properties of the ZrTe5monolayer in phases I and II, we further performed the density functional theory (DFT) calculations for both phases. Figure4a, bplots the orbital-decomposed band structures of phase I without and with the SOC along four time-re...
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► The electronic structure of ZrCoH3 hydride compound was illustrated. ► The lattice parameters and formations energy have been estimated. ► The chemical bonding of ZrCo and ZrCoH3 compounds have been illustrated. ► The applicability of DFT has been established....
We use density functional theory (DFT) calculations to investigate the electronic structures of Zr-, Th-, and U-MOFs, including their electronic band structures and, where appropriate, their magnetic properties. We employ various DFT methods including DFT + U, collinear spin-polarization, spin–...