Related papers: First-principles study on the intermediate compoun…
Because substitutions of BH4- anion with Br can stabilize the hexagonal structure of the LiBH4 at room temperature, leading to a high Li-ion conductivity, its thermodynamic stability has been investigated in this work. The binary LiBH4-LiBr…
Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
The properties of the mixed system LiBH4 LiCl P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 601C, accompanied with increased Li+ conductivity beneficial for…
Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…
Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the new quaternary hydride Li4BN3H10. Two recent studies based on X-ray and neutron diffraction…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
High pressure and high temperature properties of AB (A = $^6$Li, $^7$Li; B = H, D, T) are investigated with first-principles method comprehensively. It is found that the H$^{-}$ sublattice features in the low-pressure electronic structure…
We used our developed AI search engine~(InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li$_2$AuH$_6$ with Au-H octahedral motifs is identified to be a candidate. After…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures which are way too high to meet any practical application. In this…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
LiB, a predicted layered compound analogous to the MgB$_2$ superconductor, has been recently synthesized via cold compression and quenched to ambient pressure, yet its superconducting properties have not been measured. According to prior…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
Compressed hydrides are promising candidates for high-temperature superconductivity, yet achieving simultaneous structural stability and high-Tc at low pressures remains challenging. Here, we introduce a new mechanism for accomplishing this…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…