Related papers: Pressure-induced phase transitions and electronic …
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
The existence of second-order structural phase transition in the SnS at a pressure of 16 GPa has been proved theoretically. The calculation is performed using the plane-wave pseudopotential approach to density-functional theory within the…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…
The effect of pressure on the structural evolution, enhancement of photoluminescence intensity and optical band gap of a vacancy ordered double halide perovskite Cs$_2$TeCl$_6$ is investigated systematically. We use synchrotron x-ray…
The high pressure structural properties of bismuth oxide Bi2SiO5 have been investigated up to 28 GPa using in situ powder synchrotron X-ray diffraction and up to 50 GPa with DFT calculations. The monoclinic structure is found to persist up…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
The optical-absorption edge of single crystals of CaWO4, SrWO4, BaWO4, and PbWO4 has been measured under high pressure up to ~20 GPa at room temperature. From the measurements we have obtained the evolution of the band-gap energy with…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
In the present work, we report a detailed density functional theory calculation on polymorphic InVO$_4$ phases by means of projector augmented wave method. The computed first-order structural phase transformation from orthorhombic…
We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes…
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated…
Orthorhombic (space group: Pnma) Nb2P5 is a high-pressure phase that is quenchable to ambient pressure, which could viewed as the zigzag infinite P chain-inserted NbP2. We report herein the high-pressure crystal growth of Nb2P5 and the…
The pyrochlore iridates, A$_2$Ir$_2$O$_7$, show a wide variety of structural, electronic, and magnetic properties controlled by the interplay of different exchange interactions, which can be tuned by external pressure. In this work, we…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
Transition metal ditellurides with the CdI2-type structure are materials with intriguing superconducting and electronic properties as demonstrated by PdTe2. Gold substituted PdTe2, AuxPd1-xTe2, adopts the CdI2-type structure for a Pd…
We report a rectangular charge density wave (CDW) phase in strained 1T-VSe$_2$ thin films synthesized by molecular beam epitaxy on c-sapphire substrates. The observed CDW structure exhibits an unconventional rectangular…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
High-pressure induced structural transition from zircon-type phase into scheelite-type phase in YVO$_4$ is studied using ab initio calculations. Several structures with compressed volumes are evaluated, where for every considered volume the…