Related papers: Novel metastable metallic and semiconducting germa…
We measured the resistivity, diamagnetization, and low-temperature specific heat of the newly discovered noncentrosymmetric superconductor Mg_(12-delta)Ir_19B_16. The temperature dependence of specific heat is consistent with the model of…
Lanthanum (La), the first member of the rare-earth elements, recently aroused strong interest due to its unique superhydride with superconducting properties. Although there is much theoretical and experimental work about phase transitions…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these charac- teristics and have even been expected to be harder…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…
Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
The metastable phase of an yttrium sesquicarbide compound, which was vary recently reported as a new superconductive phase with a Tc value of 18 K, was prepared under high pressure from the nominal composition of Y2C3 and Y2C2.9B0.1 in…
The discovery of nearly room-temperature superconductivity in superhydrides has motivated further materials research for conventional superconductors. To realize the moderately high critical temperature $(T_\mathrm{c})$ in materials…
We present a combined experimental and theoretical study on the quasi-one-dimensional organic conductor (TMTTF)$_2$PF$_6$, and elucidate the variation of its physical properties under pressure. We fully resolve the crystal structure by…
Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelvins, and a particularly low density of Cooper pairs. The…
This is a model study for the emergence of superconductivity in ferromagnetically ordered phases of cubic materials whose crystal structure lacks inversion symmetry. A Ginzburg-Landau-type theory is used to find the ferromagnetic state and…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…
A two-dimensional (2D) Dirac semimetal with concomitant superconductivity has been long sought but rarely reported. It is believed that light-element materials have the potential to realize this goal owing to their intrinsic lightweight and…
We characterize the superconducting state of phase pure polycrystalline samples of the new layered superconductor MgB$_2$ by specific heat measurements in magnetic fields up to 9 T. The characteristic jump at the superconducting transition…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
This study investigates the transport properties of a chiral elemental semiconductor tellurium (Te) under magnetic fields and pressure. Application of hydrostatic pressure reduces the resistivity of Te, while its temperature dependence…
The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for…