Content of First-Principle Calculations in our journal

Published in last 1 year |  In last 2 years |  In last 3 years |  All Please wait a minute... For Selected: Download Citations EndNote Reference Manager ProCite BibTeX RefWorks Toggle Thumbnails Select Research on calculation of two-dimensional transition metal chalcogenides compounds MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te) Wenjie DING, Wenhui XIE Journal of East China Normal University(Natural Science)    2024, 2024 (3): 45-53.   DOI: 10.3969/j.issn.1000-5641.2024.03.005 Abstract （56）   HTML （2）    PDF （1969KB）（48）       Knowledge map    The crystal structure, stability, electronic structure, and magnetism of two-dimensional transition metal chalcogenides compounds, MX2-MX-MX2 (M = V, Cr, Mn, and Fe; X = S, Se, and Te), were systematically investigated using first-principles calculations based on the density functional theory (DFT). Furthermore, the magnetic coupling mechanisms of these materials were analyzed. The results show that the formation energies of these compounds are negative, indicating that the compounds can be fabricated experimentally. MnS2-MnS-MnS2 and MnSe2-MnSe-MnSe2 exhibit ferromagnetic half-metal properties, whereas CrS2-CrS-CrS2 transforms into a ferromagnetic half-metal under applied stress. Table and Figures | Reference | Related Articles | Metrics Select Research on atomistic simulation of the coexistence of multiple interfacial states at heterogeneous solid-liquid interface Jiaojiao LIU, Hongtao LIANG, Yang YANG Journal of East China Normal University(Natural Science)    2024, 2024 (3): 54-63.   DOI: 10.3969/j.issn.1000-5641.2024.03.006 Abstract （54）   HTML （6）    PDF （5107KB）（19）       Knowledge map    Engineering interfacial complexion (or phase) transitions has been a growing trend in grain boundary and solid surface systems. In addition, little attention has been paid to chemically heterogeneous solid-liquid interfaces. In this study, atomistic simulations are conducted to reveal the coexistence of novel in-plane multi-interfacial states in a Cu(111)/Pb(L) interface at a temperature just above the Pb freezing point. Four monolayer interfacial states, that is, two CuPb alloy liquids and two pre freezing Pb solids, are observed to coexist within two interfacial layers sandwiched between the bulk solid Cu and bulk liquid Pb. Computation of the spatial variations of various properties along the direction normal to the in-plane solid-liquid boundary lines for both interfacial layers presents a rich and varied picture of inhomogeneity and anisotropy in the mechanical, thermodynamical, and dynamical properties. The “bulk” values extracted from the in-plane profiles suggest that each interfacial state examined has distinct equilibrium values and significantly deviates from those of the bulk solid and liquid phases. It also indicates that the “complexion (or phase) diagrams” for the Cu(111)/Pb(L) interface bear a resemblance to those of the eutectic binary alloy systems as opposed to the monotectic phase diagram for the bulk CuPb alloy. The reported data supports the development of interfacial complexion (or phase) diagrams and interfacial phase rules and provides new guidelines for regulating heterogeneous nucleation and wetting processes. Table and Figures | Reference | Related Articles | Metrics Select Structural phase transitions of Th2N2S under high pressure: A first-principles calculation study Runrun DU, Shan WANG, Xuezhi KE Journal of East China Normal University(Natural Science)    2024, 2024 (3): 36-44.   DOI: 10.3969/j.issn.1000-5641.2024.03.004 Abstract （46）   HTML （3）    PDF （2190KB）（25）       Knowledge map    Based on the first-principles calculations and particle swarm optimization algorithm, the crystal structures and physical properties of Th2N2S are examined in the pressure range of 0~200 GPa. Our results successfully reproduce the experimental phase$P\bar {{3}}m1$ at ambient pressure and predicted two new structures at high pressure: the I4/mmm and Cmmm phases. A series of pressure-induced structural phase transitions were determined, namely from the$P\bar {{3}}m1$ phase to the I4/mmm phase, and then to the Cmmm phase, with corresponding phase transition pressures of 48.2 GPa and 156.2 GPa. The phonon dispersion curves and elastic constants of Th2N2S indicate that these three phases are dynamically and mechanically stable. The obtained mechanical properties demonstrate the natural ductility of the $P\bar {{3}}m1$, I4/mmm and Cmmm phases. Among them, the anisotropy degree of the Cmmm phase is the largest. Further, our electronic structure calculations show that the phase transition from the$P\bar {{3}}m1$ to I4/mmm is a semiconductor-metal phase transition. Table and Figures | Reference | Related Articles | Metrics