相关论文: Elastic and structural instability of cubic Sn3N4 …

We have studied by means of high-pressure x-ray diffraction the structural stability of Ni2Mo3N, Co3Mo3N, and Fe3Mo3N. We also report ab initio computing modeling of the high-pressure properties of these compounds, Pd2Mo3N, and Pt2Mo3N. We…

We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd2Mo3N, Ni2Mo3C0.52N0.48, Co3Mo3C0.62N0.38, and Fe3Mo3C. We have found that they remain stable in their ambient-pressure cubic phase at least up…

The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…

We report on the structural properties of ScAlMgO4 studied under quasi-hydrostatic pressure using synchrotron high-pressure x-ray diffraction up to 40 GPa. We also report on single-crystal studies of ScAlMgO4 performed at 300 K and 100 K.…

The search for ultra hard materials is inevitable in high pressure device applications. Nitrides of group-14 elements have been foreseen as potential candidates in replacing existing hard materials. In a recent experiment, pyrite structures…

Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide…

In this paper, we revisit the high-pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy, and x-ray diffraction under high pressure. We confirm experimentally the cubic-to-tetragonal transition at…

Room temperature angle-dispersive x-ray diffraction measurements on spinel ZnGa2O4 up to 56 GPa show evidence of two structural phase transformations. At 31.2 GPa, ZnGa2O4 undergoes a transition from the cubic spinel structure to a…

We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…

Tin sulfides SnxSy are important class of materials that are actively investigated as novel photovoltaic and water splitting materials. First-principles evolutionary crystal structure search is performed with the goal of constructing the…

The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…

Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…

Cubic Pm-3n Nb3Sn0.92 superconductor (Tc ~ 16 K) was found to exhibit tetragonal instabilities at the superconducting state (T = 10 K). These instabilities are manifested through the appearance of reflections which are forbidden in the…

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…

We report a study of the high-pressure structural behavior of ZnV2O6, Zn2V2O7, and Zn3V2O8, which has been explored by means of synchrotron powder x-ray diffraction. We found that ZnV2O6 and Zn3V2O8 remain in the ambient-pressure structure…

Manganese nitrides should be with amazing properties and promised application, because manganese atom is particular for its magnetism, valence states, high electron density, etc., and N atoms in compounds form different substructures. It is…

Experimental studies established that calcium undergoes several counterintuitive transitions under pressure: fcc \rightarrow bcc \rightarrow simple cubic \rightarrow Ca-IV \rightarrow Ca-V, and becomes a good superconductor in the simple…

We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…

The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…

Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type…