اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدAssessment of the GLLB-SC potential for solid-state properties and attempts for improvement
88
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Based on the work of Gritsenko et al. (GLLB) [Phys. Rev. A 51, 1944 (1995)], the method of Kuisma et al. [Phys. Rev. B 82, 115106 (2010)] to calculate the band gap in solids was shown to be much more accurate than the common local density approximation (LDA) and generalized gradient approximation (GGA). The main feature of the GLLB-SC potential (SC stands for solid and correlation) is to lead to a nonzero derivative discontinuity that can be conveniently calculated and then added to the Kohn-Sham band gap for a comparison with the experimental band gap. In this work, a thorough comparison of GLLB-SC with other methods, e.g., the modified Becke-Johnson (mBJ) potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)], for electronic, magnetic, and density-related properties is presented. It is shown that for the band gap, GLLB-SC does not perform as well as mBJ for systems with a small band gap and strongly correlated systems, but is on average of similar accuracy as hybrid functionals. The results on itinerant metals indicate that GLLB-SC overestimates significantly the magnetic moment (much more than mBJ does), but leads to excellent results for the electric field gradient, for which mBJ is in general not recommended. In the aim of improving the results, variants of the GLLB-SC potential are also tested.
قيم البحث
اقرأ أيضاً
Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium metal anodes. Here we studied a compound in the lithium superionic conductor (LISICON) family, i.e. Li4-xGe1-xPxO
4 (LGPO). Thin films were deposited via pulsed laser deposition and their electrical properties were compared with ceramic pellets. A detailed characterization of the micro structure shows that thin films can be deposited fully crystalline at higher temperatures but also partially amorphous at room temperature. The conductivity is not strongly influenced by the presence of grain boundaries, exposure to air or lithium deficiencies. First-principles molecular dynamics simulations were employed to calculate the lithium ion diffusion profile and the conductivity at various temperatures of the ideal LGPO crystal. Simulations gives the upper limit of conductivity for a defect free crystal, which is in the range of 10-2 S cm-1 at 300 deg. The ease of thin film fabrication, the room-temperature Li-ion conductivity in the range of a few microS cm-1 make LGPO a very appealing electrolyte material for thin film all-solid-state all-oxide microbatteries.
Solid-state dewetting phenomenon in silver thin films offers a straightforward method to obtain structures having controlled shape or size -this latter in principle spanning several orders of magnitudes -- with potentially strong interest in many app
lications involving high-tech industry and biomedicine. In this work nanostructured silver is deposited by pulsed electron ablation technique and its surface modified upon thermal treatments in air at increasing temperatures. Surface chemistry and morphology are then monitored simultaneously by X-ray photoemission spectroscopy and atomic force microscopy; in particular, the power spectral density of surface heights is used to analyze the alteration of morphology induced by annealing. It is shown that this approach adds a level of information about the dewetting process since it allows to separate between long- and short-range surface behavior and to retrieve statistical quantities relevant to a description of the features in view of applications. Our results are presented in the framework of a multidisciplinary approach, advantages and limits of which are deepened and discussed.
Poly(vinylidene fluoride) (PVDF) has long been regarded as an ideal piezoelectric plastic because it exhibits a large piezoelectric response and a high thermal stability. However, the realization of piezoelectric PVDF elements has proven to be proble
matic, amongst others, due to the lack of industrially-scalable methods to process PVDF into the appropriate polar crystalline forms. Here, we show that fully piezoelectric PVDF films can be produced via a single-step process that exploits the fact that PVDF can be molded at temperatures below its melting temperature, i.e. via solid-state-processing. We demonstrate that we thereby produce d_PVDF, the piezoelectric charge coefficient of which is comparable to that of biaxially stretched d_PVDF. We expect that the simplicity and scalability of solid-state processing combined with the excellent piezoelectric properties of our PVDF structures will provide new opportunities for this commodity polymer and will open a range of possibilities for future, large-scale, industrial production of plastic piezoelectric films
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to rather fast
calculations, however the accuracy depends crucially on the chosen approximation for the exchange and correlation (xc) functional $E_{text{xc}}$ and/or potential $v_{text{xc}}$. Here, an overview of xc methods to calculate the electronic band structure is given, with the focus on the so-called semilocal methods that are the fastest in KS-DFT and allow to treat systems containing up to thousands of atoms. Among them, there is the modified Becke-Johnson potential that is widely used to calculate the fundamental band gap of semiconductors and insulators. The accuracy for other properties like the magnetic moment or the electron density, that are also determined directly by $v_{text{xc}}$, is also discussed.
We analyze the stability of a planar solid-solid interface at which a chemical reaction occurs. Examples include oxidation, nitridation, or silicide formation. Using a continuum model, including a general formula for the stress-dependence of the reac
tion rate, we show that stress effects can render a planar interface dynamically unstable with respect to perturbations of intermediate wavelength.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
