Chen, Yiheng Guo, Wen-Ti Chen, Zi-Si Wang, Suyun Zhang, Jian-Min
Published in
Journal of Physics: Condensed Matter
In recent years, the discovery of ‘magic angle’ graphene has given new inspiration to the formation of heterojunctions. Similarly, the use of hexagonal boron nitride, known as white graphene, as a substrate for graphene devices has more aroused great interest in the graphene/hexagonal boron nitride heterostructure system. Based on the first princip...
Lee, Junho Chung, You Kyoung Sung, Dongchul Jeong, Byung Joo Oh, Seungbae Choi, Jae-Young Huh, Joonsuk
Published in
Nanotechnology
Vanadium selenide (V2Se9) is a true one-dimensional (1D) crystal composed of atomic nanochains bonded by van der Waals (vdW) interactions. Recent experiments revealed the mechanical exfoliation of newly synthesized V2Se9. In this study, we predicted the electronic and transport properties of V2Se9 through computational analyses. We calculated the i...
Wang, Mengen Boscoboinik, J Anibal Lu, Deyu
Published in
Nanotechnology
The growth of the silica (SiO2) bilayer (BL) films on transition metal (TM) surfaces creates a new class of two-dimensional (2D) crystalline, self-contained materials that interact weakly with the TM substrate. The BL-silica/TM heterojunction has shown unique physical and chemical properties that can lead to new chemical reaction mechanisms under t...
Liang, Hua
Published in
ECS Journal of Solid State Science and Technology
The effect of pressure on the electronic and optical properties of SrAl2O4 up to 25 GPa was studied by means of the pseudo-potential plane waves method within the generalized gradient approximation for exchange and correlation. The calculated lattice parameters are consistent with available experimental and theoretical data. By analyzing the electr...
Schröter, M. Herper, Heike C. Grünebohm, A.
Ni-Mn-based Heusler alloys have a high technical potential related to a large change of magnetization at the structural phase transition. These alloys show a subtle dependence of magnetic properties and structural phase stability on composition and substitution by 3d elements and although they have been extensively investigated, there are still amb...
Roy, Tufan Tsujikawa, Masahito Shirai, Masafumi
Published in
Journal of Physics D: Applied Physics
We study IrCrMnZ (Z = Al, Ga, Si, Ge) systems using first-principles calculations from the perspective of their application as electrode materials of MgO-based magnetic tunnel junctions (MTJs). These materials have highly spin-polarized conduction electrons with a partially occupied Δ1 band, which is important for coherent tunneling in a parallel m...
Liang, Hua
Published in
Russian Journal of Physical Chemistry A
AbstractThe Im\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$\bar {3}$$\end{document}-type KSbO3 ceramic has been studied under high pressure by first principles calcu...
Gautam, S. Kumar, A. Vashistha, V. K.
Published in
Russian Journal of Inorganic Chemistry
AbstractPhyto-assisted synthetic strategy for the preparation of nanomaterial has been recognized as a green approach as it involves the use of less toxic chemicals, and less energy consumption. In this report, a phyto-assisted strategy involving Azadirachtaindica (Neem) leaf extract was used for the preparation of Ta2O5 nanoparticles (Phyto-Ta2O5 ...
Yergaliyeva, E. M. Kayukova, L. A. Bazhykova, K. B. Gubenko, M. A. Langer, P.
Published in
Journal of Structural Chemistry
AbstractArylsulfochlorination of β-aminopropioamidoximes is theoretically studied using estimations of thermodynamic parameters of the corresponding reactions, quantum chemical HOMO–LUMO analysis of molecular structures of reaction products. Full geometry optimization of the molecules is performed and vibrational frequencies are calculated with the...
Bosoni, E Sanvito, S
Published in
Journal of Physics: Condensed Matter
The complex band structure (CBS), although not directly observable, determines many properties of a material where the periodicity is broken, such at surfaces, interfaces and defects. Furthermore, its knowledge helps in the interpretation of electronic transport calculations and in the study of topological materials. Here we extend the transfer mat...
