相关论文: First-principles high pressure studies on group-14…
Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of…
Marcasite-type compounds have been proposed as promising hosts of exotic magnetic quantum states, yet experimental realizations in stoichiometric, disorder-free systems remain limited. Here, we report the high-pressure stabilization and…
The recent reports of superconductivity in Nd1-xSrxNiO2/SrTiO3 heterostructures have reinvigorated interest in potential superconductivity of low-valence nickelates. Synthesis of Ni1+-containing compounds is notoriously difficult. In the…
Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first principles theoretical structure predictions to investigate mixed N2 and H2 up to 55 GPa. We found the formation of oligomeric NxH (x>1)…
The crystal structure of the thermoelectric material tin selenide has been investigated with angle-dispersive synchrotron x-ray powder diffraction under hydrostatic pressure up to 27 GPa. With increasing pressure, a continuous evolution of…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
We report the first experiments on the high pressure phonon spectra of transition-metal nitrides HfN, ZrN, and NbN, obtained by Raman scattering measurements. Two pronounced bands, which are related to the acoustic part at low frequency…
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…
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…
Motivated by an increasing demand for coherent data that can be used for selecting materials with properties tailored for specific application requirements, we studied elastic response of nine binary early transition metal nitrides (ScN,…
Mechanical properties of a nanomechanical resonator have a significant impact on the performance of a resonant Nano-electromechanical system (NEMS) device. Here we study the mechanical properties of suspended membranes fabricated out of…
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
The key obstacle toward realizing integrated gallium nitride (GaN) electronics is its low hole mobility. Here, we explore the possibility of improving the hole mobility of GaN via epitaxial matching to II-IV nitride materials that have…
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of…
Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, including such classes of materials as, metals, semiconductors, superconductors, or minerals. In particular, the phase…
Mn-based nitrides with antiperovskite structures have several properties that can be utilised for antiferromagnetic spintronics. Their magnetic properties depend on the structural quality, composition and doping of the cubic antiperovskite…
Structural phase transitions accompanied by incommensurate and commensurate charge density wave (CDW) modulations of unconventional nature have been reported in BaNi$_2$As$_2$, a nonmagnetic cousin of the parent compound of Fe-based…
Using first-principles calculations in combination with special quasirandom structure and occupation control matrix methods, we study the magnetic ordering and the effect of pressure on manganese sulfide polymorphs. At ambient conditions,…
Detailed understanding of the structural and photophysical properties of polymeric carbon nitride (PCN) materials is of critical importance to derive future material optimization strategies towards more desirable optical properties and more…