Journal Article10.1007/s11664-024-11030-y
DFT Insights into Mechanical, Vibrational, Electronic, and Optical Properties of Bulk WSe2 Dichalcogenide
Mahbuba Aktar,Md Nurul Huda Liton,M.S.I. Sarker,M. M. Rahman,M. K. R. Khan +4 more
1
About: This article is published in Journal of Electronic Materials. The article was published on 01 Apr 2024.
read more
Chat with Paper
AI Agents for this Paper
Find similar papers on Google Scholar, PubMed and Arxiv
Write a critical review of this paper
Analyze citations of this paper to find unaddressed research gaps
Citations
<i>Ab initio</i> calculations of structural, phonon, thermal, electronic, and optical properties of W <i>x</i> Mo1− <i>x</i> S2 <i>y</i> Se2(1− <i>y</i> ) materials for x = 0, 0.125; y = 0.0625, 0.125
Melak Birara Dagnaw,Abebe Belay,Kunsa Haho Habura,Gashaw Beyene Kassahun,Umer Sherefedin,Gezehagn Assefa Desalegn +5 more
TL;DR: This ab initio study investigates structural, thermal, electronic, and optical properties of WxMo1-xS2ySe2(1-y) alloys, demonstrating dynamic stability and tunable properties via doping concentration, with potential for customizable optoelectronic devices and energy applications.
References
Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
11.2K
In situ click chemistry generation of cyclooxygenase-2 inhibitors
TL;DR: In situ click chemistry is used to develop COX-2 specific inhibitors with high in vivo anti-inflammatory activity, significantly higher than that of widely used selective cyclooxygenase-2 inhibitors.
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
TL;DR: In this paper, the elastic and plastic properties of pure polycrystalline metals are discussed and a systematic relation between shear modulus, Burgers vector and plastic shear strength of metals possessing the same lattice structure is proposed.
7.3K
Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
Xavier Gonze,Changyol Lee +1 more
TL;DR: In this paper, first-order changes of wave functions and density with respect to small atomic displacements or infinitesimal homogeneous electric fields within the density-functional theory are studied.
3.1K