Related papers: First-principles study on the intermediate compoun…
The thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point…
Although copper and bismuth do not form any compounds at ambient conditions, two intermetallics, CuBi and Cu$_{11}$Bi$_7$, were recently synthesized at high pressures. Here we report on the discovery of additional copper-bismuth phases at…
High-pressure hydrogen-rich compounds have long been regarded as promising room-temperature superconductor candidates; however, their practical applications are limited by their reliance on extreme compression. This study explores…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br,…
We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…
Using electronic structure calculation we study the superconducting properties of the theoretically-devised superconductor MS1-LiB (LiB). We calculate the electron-phonon coupling ($\lambda=0.62$) and the phonon frequency logarithmic…
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the…
Li$_2$AuH$_6$ and Li$_2$AgH$_6$ have been proposed as promising candidates for high-temperature superconductors under ambient pressure. While previous studies confirm the dynamic stability of these two thermodynamically unstable systems,…
We have systematically searched for the ground state structures of bismuth hydrides based on evolutionary algorithm method and particle swarm optimization algorithm method. Given only rich-hydrogen region, except for BiH$_{3}$, other…
The layered structure of LiPdH was theoretically suggested to be a superconductor as a result of its larger electron-phonon coupling constant compared to that of PdH. However, the experimental results reported contrary findings, with no…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
We report the XRD and Raman scattering measurements in combination with DFT calculations that reveal the formation of beryllium polyhydride Be4H8(H2)2 by laser heating Be/H2 mixture to above 1700 K at pressures between 5 GPa and 8 GPa. The…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…
The discovery of near-room-temperature superconductivity in H3S sparked experimental and theoretical studies of highly compressed hydrides with the aim of obtaining room-temperature superconductivity. There are two dominant hydride classes…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
Polycrystalline samples of LiBC compounds, which were predicted as possible candidate for high-Tc superconductivity, have been synthesised by a flux method and investigated by means of electrical resistivity and magnetic susceptibility.…
We report the theoretical prediction of two high-performing hydride superconductors BaSiH$_8$ and SrSiH$_8$. They are thermodynamically stable above pressures of $130$ and $174\,\text{GPa}$, respectively, and metastable below that.…