Theoretical studies on the high pressure phases of Lanthanum monochalcogenides

We report total energy and electronic structure calculations for lanthanum monochalcogenides in B1 (NaCl) and B2 (CsCl) crystal structures over a range of unit cell volumes. We employed the tight binding linear muffin-tin orbital approach to density functional theory within the local density approximation to expand the crystal orbitals and periodic electron density. In agreement with the experiment we find that B1 phase is lower in energy than B2 phase, and that the compounds transforms to B2 structure under applied pressure. This is the first qualitative prediction of the transition in La monochalcogenides and should be testable with diamond-anvil technique.     

High-pressure molecular phases of solid carbon dioxide

We present a theoretical study of solid CO2 up to 50 GPa and 1500 K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are intermediate between molecular and covalent-bonded solids. We reexamine the concept of intermediate phases in the CO2 phase diagram and propose instead molecular structures, which provide an excellent agreement with measurements.     

Theoretical investigation of amplitudes and phases in exciton reflection spectra

The phase difference Δ between the p and s component of light reflected from a semiconductor in the spectral region of the 1-S exciton is theoretically investigated. The exciton polariton theory used leads to a very good agreement with experimental spectra. No additional assumptions, such as ABC (additional boundary condition) or dead layer are necessary.     

Theoretical investigation of the magnetodonors in a narrow gap semiconductor under high pressure conditions

We present a theoretical investigation of the intra-donor transitions in a narrow gap semiconductor, in a magnetic field, under hydrostatic pressure. We describe the electron states using a hydrogen-Landau like trial function expressed in parabolic coordinates. This, after a two dimensions variational treatment, gives a good agreement with experimental results previously reported in the literature.     

Conversion of waste meat to resources by enzymatic reaction under high pressure carbon dioxide conditions

ABSTRACT

Every year, a tremendous amount of meat is wasted, which may have adverse effects on the environment. Therefore, waste meat should be recycled. Building a recycling system for waste meat to reduce financial loss and careful treatment of life-based resources is essential. As meat contains abundant amino acids, it can be used as an immense source of amino acids for other industries following enzymatic hydrolysis. However, during the enzymatic hydrolysis process, the waste meat can easily get contaminated by microbes and therefore needs high temperature. In the present study, we applied high pressure carbon dioxide (HPCD) technology to prevent the contamination of meat by microbes during enzymatic hydrolysis process. According to our research, HPCD has a great potential to be adopted as a novel decontamination technology in the industrial enzymatic hydrolysis process at relatively lower temperature.     

Dynamical stability and high pressure phases of platinum carbide

Using the density-functional linear response method, we study the dynamical properties of ground state zinc-blende and high pressure NaCl phases of platinum carbide (PtC). The calculated phonon dispersion curve does not show any soft modes for all wave vectors, indicating the dynamic stability of the ground state zinc-blende phase. The high pressure rock-salt phase exhibits imaginary frequencies, practically along all directions of the Brillouin zone, which means that PtC cannot exist in the NaCl phase at least up to a high pressure of 100 GPa.     

Design of a low pressure CW carbon dioxide laser

The purpose of this paper is to describe the design and the construction of a continuous wave CO₂ laser for single line operation. This laser operates in a single axial mode with a frequency stabilization, at the maximum of the power profile, of better than 100 KHz. The output power is in the 0.1–5 W range. A variable coupling experiment is also described. This was used to obtain the gain of the amplifying medium and the optimum coupling for the maximum output power.     

Nonlinear carbon dioxide at high pressures and temperatures

A nonlinear molecular carbon dioxide phase IV was discovered by laser heating CO2-III (Cmca) between 12 and 30 GPa, followed by quenching to 300 K. The Raman spectrum of quenched CO2-IV exhibits a triplet bending mode nu2(O = C = O) near 650 cm (-1), suggesting a broken inversion symmetry because of bending. The 650 cm (-1) bending modes soften with increasing pressure, indicating an enhanced intermolecular interaction among neighboring bent CO2 molecules. At 80 GPa, the low-frequency vibron collapses into high-frequency phonons, and CO2-IV becomes an extended amorphous solid.     

First-principles investigation of AlAs at high pressure

The total energy of AlAs as a function of the unit cell volume has been calculated for the zinc blende, nickel arsenide and rock salt structures using the full potential linearized augmented plane wave (FPLAPW) method and the local density approximation for the exchange–correlation potential. AlAs is found to undergo a structural phase transition from ZnS type to NiAs type at 6.68 GPa, in good agreement with the experimental value of 7±5 GPa. The band structure, density of states and band gap pressure coefficients of the ZnS phase are also given. On the other hand, an accurate calculation of the linear optical functions (the refractive index and its pressure derivative, and both the imaginary and the real parts of the dielectric function) is performed for the photon energy range up to 11 eV. The results are compared with the few existing calculations and experimental measurements reported in the literature.     

CrI_3高压相变及其光学性质理论研究

利用第一性原理计算方法,探讨了体相CrI_3在低温斜方六面体结构(■,BiI_3-type)及高压单斜结构(C2/m,AlCl_3-type)的相变、电子结构和光学性质.计算结果显示,半导体CrI_3当压强增加到26.1GPa时,高压导致的晶格畸变致使CrI_3从相■变化到相C2/m;原子之间的错位位移,使导带处的能带发生下移,价带处的能带发生了一定程度的上移,导致带隙减小.两种相的光学性质进一步验证了这些特性.     

Electronic structure calculations of high pressure phases of metal oxynitrides

Ab initio calculations are undertaken to compare properties of some phases of several metal oxides, namely titanium, tantalum, niobium and tungsten. The crystal structures considered follow that found in ZrO₂, namely monoclinic, cubic, tetragonal and orthorhombic. In general, it is found that high hydrostatic pressures are needed for synthesis of these materials, although each of them exhibit quite significant compressibility.     

闪锌矿GaN弹性性质、电子结构和光学性质外压力效应的理论研究

采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的RPBE和局域密度近似(LDA)的CA-PZ交换-关联泛函对闪锌矿结构的GaN在高压的性质进行了系统研究. 计算结果表明:弹性常数、体模量、杨氏模量和能隙都具有明显的外压力效应,计算结果与实验值和理论值很好的符合. 同时利用计算的能带结构和态密度系统分析了GaN的介电函数、折射率、反射率、吸收系数和能量损失函数等光学性质及其外压力效应. 分析结果为GaN的设计与应用提供了理论依据. 关键词： 第一性原理计算 电子结构 光学性质 闪锌矿GaN     

固态二氧化碳电子结构及性能的理论研究

采用基于赝势平面波理论的第一性原理计算方法,研究了9种结构的固态二氧化碳的结构和性质.经过结构的几何优化,得到α石英稳定结构晶格常数与他人的计算值基本一致.通过对平衡态能量的分析,我们得出β方石英(cristobalite)结构是能量最低的结构.这与文献的研究结果一致.对弹性性质的计算结果表明,除了超石英(stishovite)和立方黄铁矿(cubic-pyrite)结构之外,其他的结构都是弹性稳定的.利用基于Mulliken轨道重叠布居数的共价固体本征硬度计算方法,预测了各个结构的本征硬度值.结果表明, 关键词： 第一性原理计算 固态二氧化碳 电子结构 硬度     

Critical damage to the cellular organelles of Saccharomyces cerevisiae under sublethal conditions upon high pressure carbon dioxide treatment

ABSTRACT

High pressure carbon dioxide treatment is a non-thermal pasteurization technique. However, critical damage, resulting from the treatment, to microbial cells has not been observed directly, and the detailed mechanism of the microbicidal activity is not understood. In this study, we analyzed the damage to Saccharomyces cerevisiae organelles, which were visualized using organelle-specific GFP fusion proteins. Yeast strains were subjected to high pressure carbon dioxide treatments at 30°C and 4.0?MPa for 2–8?h. Reduction in yeast cell viability was accompanied by the disruption of endoplasmic reticulum, nuclear membrane, Golgi body, and nucleolus. However, visible damage to the cell membrane was not observed. Fluorescence microscopy was utilized to confirm that high pressure carbon dioxide treatment damaged membranes of major organelles, but not the cell membrane.     

Neutron diffraction investigation of MnAs under high pressure

Powdered MnAs has been investigated by neutron diffraction in a pressure cryostat, at hydrostatic pressures up to 13 kbar and temperatures down to 4.2 K. It has been found that in the orthorhombic MnP type structure, which under pressure is retained at low temperature, a spiral magnetic structure with propagation vector τ_a = 0.125X2πX a¹ at 12.6 kbar is formed.     

Structural investigation of high-tc superconductors under high pressure

Abstract

The results of X-ray investigations of Tl₂Ba₂Ca₂Cu₃O₁₀ show a preferential c-axis decrease under high pressure, leading to a bulk modulus of B = 1370 kbar at 300 K. The results are compared to previous investigations of La₂CuO₄, La_1.8Sr_0.2CuO₄ and Pr₂CuO₄, that show a similar linear compressibility in a- and b- axis direction. The linear compressibility in c-axis direction is dominated by the degeneration of the Cu-O octohedra and by the compressibility of intercalated layers.     

Theoretical investigation of planar square carbon allotrope and its hydrogenation

Using density functional theory we investigate a novel carbon allotrope 'SqC': a square planar material that can be more than tetracoordinated. Carbon atoms in this 2D square Bravais lattice form an unusual five-center four-electron bond with neighboring four carbon atoms (tetracoordination). Such an electron-deficient bonding leaves an empty orbital which enables penta- or hexa-coordinated carbon atom. Indeed, our simulations demonstrate such penta- and hexa-coordinated configurations upon partial and complete hydrogenation, respectively. Surprisingly, in all the forms SqC shows the metallic character. SqC has the binding energy of 6.7 eV and it also satisfies the Born stability criteria. Yet our phonon calculations show that it may only be considered as quasi-stable.