Related papers: Stabilizing a novel hexagonal Ru2C through Lifshit…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
Topological transition metal dichalcogenides (TMDCs) have attracted much attention due to its potential applications in spintronics and quantum computations. In this work, we systematically investigate the structural and electronic…
Pressure represents a clean tuning parameter for traversing the complex phase diagrams of interacting electron systems and as such has proved of key importance in the study of quantum materials. Application of controlled uniaxial pressure…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
The phase diagrams of correlated systems like cuprates or pnictides high-temperature superconductors are characterized by a topological change of the Fermi surface under continuous variation of an external parameter, the so-called Lifshitz…
We report on results of electrical resistivity and structural investigations on the cubic modification of FeGe under high pressure. The long-wavelength helical order ($T_C=280$ K) is suppressed at a critical pressure $p_c\approx 19$ GPa. An…
In this paper, we present pressure dependent structural parameters and electronic structure of ThFeAsN superconductor. There are no anomalies in the structural parameters as well as elastic constants with hydrostatic pressure which is…
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 Raman spectroscopy of bulk 2H-MoTe$_2$ upto $\sim$ 29 GPa is shown to reveal two phase transitions (at $\sim$ 6 and 16.5 GPa), which are analyzed using first-principles density functional theoretical calculations. The…
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…
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,…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
Superconductivity of transition metal dichalcogenide $1T$-TiTe$_2$ under high pressure was investigated by the first-principles calculations. Our results show that the superconductivity of $1T$-TiTe$_2$ exhibits very different behavior…
The Fermi surface topology of $cI$16 Li at high pressures is studied using a recently developed first-principles unfolding method. We find the occurrence of a Lifshitz transition at $\sim$43 GPa, which explains the experimentally observed…
Several materials in the regime of strong spin-orbit interaction such as HgTe, the pyrochlore iridate Pr$_2$Ir$_2$O$_7$, and the half-Heusler compound LaPtBi, as well as various systems related to these three prototype materials, are…
The unique electronic and crystal structures driven by external pressure in transition metal chalcogenides (TMCs) can host emergent quantum states. Here we report pressure-induced metallization, nontrivial $Z_2$ band topology and…
The highest superconducting temperature T$_c$ observed in any elemental metal (Li with T$_c$ ~ 20 K at pressure P ~ 40 GPa) is shown to arise from critical (formally divergent) electron-phonon coupling to the transverse T$_1$ phonon branch…
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…
The pressure-induced reemergence of the second high-Tc superconducting phase (SC-II) in the alkali-metal intercalated AxFe2-ySe2 (A = K, Rb, Cs, Tl) remains an enigma and proper characterizations on the superconducting- and normal-state…
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…