相关论文: Compressibility and structural stability of ultra-…
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…
CoSb3, a skutterudite compound, is key in studying thermoelectric materials. Under compression, it undergoes a 'self-insertion' isostructural transition, redistributing large Sb atoms among crystallographic sites. We investigated CoSb3's…
Mono- and bi-alkali antimonides, X$_2$YSb (X and Y from Group I), are promising for next-generation electron emitters due to their capability of producing high-quality electron beams. However, these materials are not yet well understood, in…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
The magnetic ordering temperature of some rare earth based heavy fermion compounds is strongly pressure-dependent and can be completely suppressed at a critical pressure, p$_c$, making way for novel correlated electron states close to this…
We report a comprehensive study of the Zr$_5$Pt$_3$C$_x$ superconductors, with interstitial carbon comprised between 0 and 0.3. At a macroscopic level, their superconductivity, with $T_c$ ranging from 4.5 to 6.3 K, was investigated via…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Graphitic carbon nitride nanosheets are among 2D attractive materials due to presenting unusual physicochemical properties.Nevertheless, no adequate information exists about their mechanical and thermal properties. Therefore, we used…
Helium (He) is the most inert noble gas at ambient conditions. It adopts a hexagonal close packed structure (P63/mmc) and remains in the insulating phase up to 32 TPa. In contrast, lithium (Li) is one of the most reactive metals at zero…
The pressure-temperature phase diagram of multiferroic $Ni_3V_2O_8$ is investigated for hydrostatic pressures up to 2 GPa. The stability range of the ferroelectric phase associated with the incommensurate helical spin order is reduced by…
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…
LP-N and HLP-N are promising high-energy-density materials. However, these materials synthesized under high pressure cannot be maintained stable at ambient conditions. The mechanism behind their instability remains unclear. Our research,…
The local environment of nickel atoms in Y NiO3 across the pressure- induced insulator to metal (IM) transition was studied using X-ray absorption spectroscopy (XAS) supported by ab initio calculations. The monotonic contraction of the NiO6…
Neutron and x-ray diffraction techniques have been used to study the competing long and short-range polar order in the relaxor ferroelectric Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) under a [111] applied electric field. Despite reports of a…
Compressibility of high-purity nanostructured cBN has been studied under quasi-hydrostatic conditions at 300 K up to 35 GPa using diamond anvil cell and angle-dispersive synchrotron X-ray powder diffraction. A data fit to the Vinet equation…
Cubic gauche nitrogen (cg-N) has received wide attention due to its high energy density and environmental friendliness. However, existing synthesis methods for cg-N predominantly rely on the high-pressure techniques, or the utilization of…
NiPSe3 is regarded as a bandwidth-controlled Mott insulator, distinct from the widely studied Mott insulating magnetic graphene MPSe3 (M = Mn and Fe) family. By employing high-pressure synchrotron X-ray diffraction, we observe two…