Structural and Electrical Properties of Be_xZn_(1-x)O Alloys under High Pressure

We conduct extensive research into the structures of Be_xZn_1-xOO ternary alloys in a pressure range of 0-60GPa,using the ab initio total energy evolutionary algorithm and total energy calculations,finding several metastable structures.Our pressure-composition phase diagram is constructed using the enthalpy results.In addition,we calculate the electronic structures of the Be_xZn_1-xOO structures and investigate the bandgap values at varying pressures and Be content.The calculated results show that the bandgap of the Be_xZn_1-xOO ternary alloys increases with an increase in Be content at the same pressure.Moreover,the bandgap of the Be_xZn_1-xOO ternary alloys increases with the increasing pressure with fixed Be content.At the same Be content,the formation enthalpy of the Be_xZn_1-xOO ternary alloys first decreases,then increases with the increasing pressure.     

High volumetric hydrogen density phases of magnesium borohydride at high-pressure: A first-principles study

The previously proposed theoretical and experimental structures,bond characterization,and compressibility of Mg(BH 4) 2 in a pressure range from 0 to 10 GPa are studied by ab initio density-functional calculations.It is found that the ambient pressure phases of meta-stable I4 1 /amd and unstable P-3m1 proposed recently are extra stable and cannot decompose under high pressure.Enthalpy calculation indicates that the ground state of F 222 structure proposed by Zhou et al.[2009 Phys.Rev.B 79 212102] will transfer to I4 1 /amd at 0.7 GPa,and then to a P-3m1 structure at 6.3 GPa.The experimental P 6 1 22 structure(α-phase) transfers to I4 1 /amd at 1.2 GPa.Furthermore,both I4 1 /amd and P-3m1 can exist as high volumetric hydrogen density phases at low pressure.Their theoretical volumetric hydrogen densities reach 146.351 g H 2 /L and 134.028 g H 2 /L at ambient pressure,respectively.The calculated phonon dispersion curve shows that the I4 1 /amd phase is dynamically stable in a pressure range from 0 to 4 GPa and the P-3m1 phase is stable at pressures higher than 1 GPa.So the I4 1 /amd phase may be synthesized under high pressure and retained to ambient pressure.Energy band structures show that they are both always ionic crystalline and insulating with a band-gap of about 5 eV in this pressure range.In addition,they each have an anisotropic compressibility.The c axis of these structures is easy to compress.Especially,the c axis and volume of P-3m1 phase are extraordinarily compressible,showing that compression along the c axis can increase the volumetric hydrogen content for both I4 1 /amd and P-3m1 structures.     

Structural stability and electrical properties of AIB2-type MnB2 under high pressureStructural stability and electrical properties of AIB2-type MnB2 under high pressureStructural stability and electrical properties of AIB2-type MnB2 under high pressureStructural stability and electrical properties of AIB2-type MnB2 under high pressure

The structural stability and electrical properties of A1B2-type MnB2 were studied based on high pressure angle- dispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell （DAC） and first-principles calcu- lations under high pressure. The x-ray diffraction results show that the structure of A1B2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9~3.7 GPa with a fixed pressure derivative of 4, which indicates that A1B2-type MnB2 is a hard and incompressible material. The electrical resistance un- dergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure.     

高压下氢基高温超导体研究的新进展

富氢材料被认为是室温超导体的最佳候选体系,是物理学、材料科学等多学科的热点研究领域之一。理论和实验研究发现的新型共价氢化物H3S和笼状氢化物LaH10的超导转变温度(T_c)均超过200 K,进一步推动了对富氢化合物超导电性的探索。最近,通过高压实验合成的碳质硫氢化物在288 K的室温下实现了零电阻,让人们看到了室温超导的曙光。本文结合课题组在此领域的主要成果,介绍了3类典型富氢化合物的结构及超导特性,包括近期首次在层状氢化物中发现的具有类五角石墨烯结构的富氢超导体HfH₁₀,其超导转变温度高达213~234 K。     

Structural evolution and molecular dissociation of H2S under high pressures

Solid H$_{2}$S as the precursor for H$_{3}$S with incredible superconducting properties under high pressure, has recently attracted extensive attention. Here in this work, we propose two new phases of H$_{2}$S with $P$4$_{2}/n$ and $I$4$_{1}/a$ lattice symmetries in a pressure range of 0 GPa-30 GPa through first-principles structural searches, which complement the phase transition sequence. Further an $ab initio$ molecular dynamics simulation confirms that the molecular phase $P2/c$ of H$_{2}$S is gradually dissociated with the pressure increasing and reconstructs into a new $P$2$_{1}/m$ structure at 160 GPa, exhibiting the superconductivity with $T_{\rm c}$ of 82.5 K. Our results may provide a guidance for the theoretical study of low-temperature superconducting phase of H$_{2}$S.     

Structural stability and electrical properties of AlB2-type MnB2 under high pressure

The structural stability and electrical properties of AlB2-type MnB2 were studied based on high pressure angledispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell(DAC) and first-principles calculations under high pressure. The x-ray diffraction results show that the structure of AlB2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9±3.7 GPa with a fixed pressure derivative of 4, which indicates that AlB2-type MnB2 is a hard and incompressible material. The electrical resistance undergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure.     

First-Principles Investigations of the Phase Transition and Optical Properties of Solid Oxygen

Using density-functional-theory calculations, a monoclinic metallic post-ζ phase （space group C2/c） is predicted at 215 GPa. The calculated phonon dispersion curves suggest that this structure is stable at least up to 310 GPa. Oxygen remains a molecular crystal and there is no dissociation in the related pressure range. Moreover, it is found that the phase transition from （ to post-ζ phase is attributed to phonon softening, The significant change in the optical properties can be used to identify the phase transition.     

Reexploration of Structural Changes in Element Bromine through Pressure-Induced Decomposition of Solid HBr

Simple molecular solids have been an important subject in condensed matter physics,particularly for research of pressure-induced molecular dissociation.We re-explore the structural changes of element bromine through pressure-induced decomposition of solid HBr.The phase changes in HBr are investigated by Raman spectroscopy and synchrotron x-ray diffraction up to 125 GPa at room temperature.By applying pressure,HBr decomposes into solid bromine in the pressure range of 18.7-38 GPa.The solid bromine changes from molecular phase to incommensurate phase at 81 GPa,and finally to monatomic phase at 91 GPa.During the process of pressureinduced molecular dissociation, the intermediate incommensurate phase of element bromine is confirmed for the first time from the x-ray diffraction studies.The decomposition of HBr is irreversible since HBr cannot form again upon pressure decompression.     

Preferred orientations of encapsulated C60 molecules inside single wall carbon nanotubes

A systematical study of the orientational behavior of C60 molecules in single wall carbon nanotubes (SWCNTs) with different chirality and diameter has been performed by using a model of an infinite long nanotube filled with two C60 (denoted as C60-1 and C60-2) molecules. We studied the preferred orientation of the C60-1 molecule when the neighboring C60-2 molecule was fixed at the pentagon, double-bond, and hexagon orientations respectively. Our results showed that the C60-1 molecule prefers the pentagon (hexagon) orientation when the tube diameter is smaller (larger) than 1.31nm (1.36nm). For the tube diameter in between, the preferred molecular orientation of C60-1 changes from pentagon to hexagon with the increasing tube diameter when the neighboring C60-2 molecule is fixed at the pentagon or double-bond orientation. A novel vertex orientation for the C60-1 molecule has been found when the C60-2 molecule is fixed at the hexagon orientation.