相关论文: Tunable Hydrogen Storage in Magnesium - Transition…
The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be…
The present research work is focused on the effect of activation procedure on the hydrogen absorption-desorption properties of new rare earth transition metal compound based on Sm(Co0.6Fe0.2Zr0.16B0.04)7.5 composition. Crystal structure and…
The search for superconductivity in materials iso-structural and iso-valent with magnesium diboride, MgB2, has not yielded any results close enough to the 39K Tc of MgB2. Lithium magnesium nitride, LiMgN, resembles MgB2 in that they both…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…
Intermetallic compounds are key materials for energy transition as they form reversible hydrides that can be used for solid state hydrogen storage or as anodes in batteries. ABy compounds (A = Rare Earth (RE); B = transition metal; 2 < y <…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
The magnetic and magnetocaloric properties of polycrystalline La0.70(Ca0.30-xSrx)MnO3:Ag 10% manganite have been investigated. All the compositions are crystallized in single phase orthorhombic Pbnm space group. Both, the Insulator-Metal…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
Magnesium (Mg) and its alloys offer great potential for reducing vehicular mass and energy consumption due to their inherently low densities. Historically, widespread applicability has been limited by low strength properties compared to…
We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe$_{11.4}$Si$_{1.6}$H$_{1.6}$ in terms of the vibrational density of states, which we determined with $^{57}$Fe nuclear resonant inelastic X-ray…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
Metalorganic chemical vapor deposition (MOCVD) of GaN layers doped with Mg atoms to the recognized optimum level of [Mg] $\sim2 \times 10^{19}$ cm$^{-3}$ has been performed. In a sequence of MOCVD runs, operational conditions, including…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
A comprehensive study of the total energy of manganese-rich Heusler compounds using density functional theory is presented. Starting from a large set of cubic parent systems, the response to tetragonal distortions is studied in detail. We…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…