相关论文: Novel structural evolution of several nanolaminate…
Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…
MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
The structural analogue of iron-based superconductors the BaMn$_2$P$_2$ and BaMn$_2$As$_2$ compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic (AFM)…
We report the results of Raman spectroscopy high-pressure studies of alkali metal fluoroargentates (M2AgF4, where M=Na, K, Rb) associated with theoretical and x-ray diffraction studies for the K member of the series. Theoretical density…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic…
The high-pressure behavior of monoclinic VO$_2$ is revisited by a combination of Raman spectroscopy and X-ray diffraction on a single crystal under hydrostatic conditions at room temperature. A soft mode is observed up to P$_c$ = 13.9(1)…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Alkaline-earth metal oxides, in particular MgO and CaO dominate Earths lower mantle, therefore, exploring high pressure behavior of this class of compounds is of significant geophysical research interest. Among all these compounds, BaO…
We report first principles numerical discovery of hydrostatic pressure driven tetragonal to collapsed tetragonal transition in 1111-type material ThMnAsN accompanied by simultaneous magneto-structural, insulator to metal transition together…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
Prior to the superconducting transition at Tc = 2.3 K, Mo3Sb7 undergoes a symmetry-lowering, cubic-to-tetragonal structural transition at Ts = 53 K. We have monitored the pressure dependence of these two transitions by measuring the…
The structural and magneto-transport properties of type-II Dirac semimetal candidate Ir2In8S have been investigated under high pressure. The ambient tetragonal structure (P4_2/mnm) is found to be stable up to 7 GPa, above which the system…
Powder X-ray diffraction experiments under pressure up to $\sim$10 GPa were performed on tetragonal CeFeSi-type $R$MnSi ($R$ = La, Ce, Pr, Nd). A structural phase transition was observed in CeMnSi at a critical pressure of $P_{\rm s}$…
The structure of the pseudo-binary mercury chalcogenide alloy HgSe0.7S0.3 has been studied by means of X-ray and neutron powder diffraction at pressures up to 8.5 GPa. A phase transition from the cubic zinc blende structure to the hexagonal…
Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The…
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of disilane with Cmcm symmetry, which is enthalpically more…
Using evolutionary crystal structure prediction algorithm USPEX, we showed that at pressures of the Earth's lower mantle CaAl2O4 is the only stable calcium aluminate. At pressures above 7.0 GPa it has the CaFe2O4-type structure and space…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…