GaP at ultrahigh pressure

An x-ray diffraction experiment has been carried out on GaP compressed in a quasi-hydrostatic pressurizing medium to 296 ± 5 kbar. The transformation pressure was found to be increased from the value of 220 kbar (22 GPa) reported in a less hydrostatic environment, since two phases of GaP (I and II) were found in coexistence at 250 ± 5 kbar. No evidence of disproportionation was found at this pressure, or 296 kbar, where sharp lines of phase II were found (body centered tetragonal). No evidence of amorphization was found on release of pressure.     

High pressure behavior and structural properties of transition metal carbides

A pressure induced structural phase transition from NaCl-type (B₁) to CsCl-type (B₂) structure has been predicted in transition metal carbides, namely TiC, ZrC, NbC, HfC, and TaC by using an interionic potential theory with modified ionic charge (Z_m ), which includes Coulomb screening effect due to d-electron. The phase transition pressure (P_T ) relies on large volume discontinuity in pressure–volume relationship, and identifies the structural phase transition from B₁ phase to B₂ phase. The variation of second-order elastic constants with pressure follows a systematic trend identical to that observed in other compounds of NaCl-type structure. The Born criterion for stability is found to be valid in transition metal carbides.     

An analysis of pressure-induced phase transition and elastic properties of neodymium monopnictides

We have predicted the phase transition pressures and corresponding relative volume changes of two neodymium monopnictides (NdAs and NdSb) having NaCl-type structure at ambient conditions, using an improved interaction potential model (IIPM) approach. Both the compounds have been found to undergo from their initial NaCl(B1) phase to a body centered tetragonal (BCT) phase at high pressure. Our calculated results of phase transitions, volume collapses and elastic behavior of these compounds are found to be close to the experimental results. This shows that the inclusion of the three-body interaction and polarizability effect makes the present model suitable for high pressure studies.     

Pressure-induced phase transition in LiLuF4:Pr3+ investigated by an optical technique

The luminescence and luminescence kinetics of LiLuF(4) doped with 1.5 at.% of Pr(3+) obtained at high hydrostatic pressure changing from ambient to 220 kbar applied in a diamond anvil cell are presented. It has been shown that pressure causes shift of the emission lines toward the red with rates of the order of single cm(-1) kbar(-1). The pressure-induced phase transition from tetragonal to fergusonite structure for pressure above 100 kbar was observed. The crystal field calculations performed showed that this phase transition reduces the point symmetry of the Pr(3+) site from the S(4) to the C(2) point group.     

High pressure equation of state of rubidium

The pressure-volume relation of rubidium metal is studied by high-pressure x-ray diffraction up to 110 kbar at room temperature. In addition, pressure scans of the near-infrared reflectivity are recorded up to 250 kbar. Rubidium undergoes a bcc to fcc structural transition (Rb I → Rb II) at 70 ± 2 kbar. Other phase transitions occur at 128 ± 3, 160 ± 5 and 190 ± 5 kbar on the ruby pressure scale. The pressure-volume relation and the near-infrared reflectivity provide evidence for a pressure-induced 5s → 4d electronic transition similar to the well-known 6s → 5d transition in cesium metal.     

Phase transitions of YbX (X = P,As and Sb) with a NaCl-type structure at high pressures

The powder X-ray diffraction of YbX (X?=?P, As and Sb) with a NaCl-type structure has been studied with synchrotron radiation up to 63?GPa at room temperature. YbSb undergoes the first-order structural phase transition from the NaCl-type (B1) to the CsCl-type (B2) structure at around 13?GPa. The structural change to the B2 structure occurs with the volume collapse of about 1% at 13?GPa. The transition pressure of YbSb is surprisingly lower than that of any other heavier LnSb (Ln?=?Dy, Ho, Er, Tm and Lu). The pressure-induced phase transitions in YbP and YbAs are observed at around 51?GPa and 52?GPa respectively. The transition pressure of both compounds is much higher than that of YbSb. The high-pressure structural behaviour of YbX (X?=?P, As and Sb) is discussed. The volume versus pressure curve for YbX with the NaCl-type structure is fitted by a Birch equation of state. The bulk moduli of these compounds with the NaCl-type structure are 104?GPa for YbP, 85?GPa for YbAs and 52?GPa for YbSb.     

Pressure induced phase transition in mercurous chloride

Pressure induced phase transition in mercurous chloride has been studied by high pressure x-ray diamond anvil cell. The change in diffraction pattern started and ended at a pressure of about 5 kbar and 20 kbar respectively. The patterns recorded at 20 kbar could be indexed basing on an orthorhombic lattice, with lattice parametersa=4.23 Å,b=4.54 Å andc=10.44 Å.     

First-principles study of high-pressure phase transformations in LaBi

An investigation into the structural stability and the electronic properties of LaBi under high pressure was conducted using first-principles calculations based on density functional theory (DFT), in the presence and absence of spin–orbit coupling (SOC). Our results demonstrate that there exists a structural phase transition from the NaCl-type (B1) structure to a primitive tetragonal (PT) structure at the transition pressure of 11.2 GPa (without SOC) and 12.9 GPa (with SOC). The chemical bond between La and Bi is mainly ionic. The band structure shows that B1-LaBi is metallic. A pseudogap appears around the Fermi level of the total density of states (DOS) of the B1 phase of LaBi, which may contribute to its stability.     

First principles study of structural phase transition of YSb and ScSb compounds

High pressure induced phase transition of YSb and ScSb compounds have been studied using Density Functional Theory method within Generalized Gradient Approximation. It was found that the phase transition from the NaCl-type (B1) to a CsCl-type structure (B2) began to occur at around 29 GPa for YSb compound, agreeing well with available experiments and theoretical calculations. For ScSb compound it was suggested that structural phase transition from B1 to B2 will occur at about 40 GPa, differing greatly with experimental and theoretical results. The finding that the transition pressures increase with decreasing lattice constant in the NaCl-type structure for YSb and ScSb compounds was found to be similar to the phenomena observed for LnSb (Ln: lanthanide) compounds. Mulliken charge and overlap population analysis revealed that YSb and ScSb compounds in B1 structure show similar interaction between anion and cation, while in B2 structure a higher degree of covalency was found for ScSb than that in YSb. Also, DOS and band structure of these two compounds in B1 and B2 structures were presented and analyzed.     

Study of high pressure behavior and elastic properties of praseodymium monochalcogenides and monopnictides

The structural and elastic properties of praseodymium monochalcogenides (PrX: X = S, Se, Te) and monopnictides (PrY: Y = P, As, Sb, Bi) with NaCl-type structure have been investigated by using an interionic potential theory with necessary modification to include the effect of Coulomb screening due to the delocalized f-electrons of rare earth ion. The calculations are done at ambient as well as at high pressure. The structure of the high pressure phase of PrX compounds is CsCl-type while all the PrY compounds have been found to undergo from their initial NaCl-type structure to high pressure body centered tetragonal (BCT) structure, which can be seen as the distorted CsCl-type with c/a ratio ≈ 0.82–0.87. The calculated transition pressures are in good agreement with the experimental results. The elastic properties like second-order elastic constants for PrX, Y compounds are calculated for the first time. The nature of the bonding is also predicted by calculating the distance between the ions with the increasing pressure.     

X-ray studies of the semiconductors snas,InTe, TlS and TISe UP TO 43 GPa

Abstract

The structures of the semiconductors SnAs, InTe, TlS and TlSe have been investigated using high-pressure (HP) diffraction technique-a gasketed diamond anvil cell (DAC)'. The pressure was measured by ruby fluorescence technique. The first order reversible transition from NaCl to CsCl structure was found in SnAs with volume discontinuity 5% the two-phase area extends from 32 to 43 GPa. The volume change V/v,(P) of the SnAs is shown in Figure 1. In agreement with the gomology rule3, the same pressure effect has been found in Sn_xSb1?x atP=9 GPa2.     

Structural phase transition and elastic properties of Curium and Uranium monobismuthides under pressure effect

A density functional (DFT) calculations of the structural, elastic and high pressure properties of the cubic XBi (X=U,Cm) compounds, has been reported using the full potential linear muffin-tin orbital (FP-LMTO) method. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus and its pressure derivatives. The pressure transitions at which these compounds undergo structural phase transition from NaCl-type (B1) to CsCl-type (B2) phase were found to be in good agreement with the available theoretical results. We have determined the elastic constants C₁₁, C₁₂, C₄₄ and their pressure dependence which have not been established experimentally or theoretically.     

Structural stabilities, electronic, elastic and optical properties of SrTe under pressure: A first-principles study

The structural, electronic, elastic and optical properties as well as phase transition under pressure of SrTe have been systematically investigated by first-principles pesudopotential calculations. Five possible phases of SrTe have been considered. Our results show that SrTe undergoes a phase transition from NaCl-type (B1) to CsCl-type (B2) structure at 10.9 GPa with a volume collapse of 9.43%, and no further transition is found. We find that SrTe prefer h-MgO instead of wurtzite (B4) structure for its metastable phase because that the ionic compound prefers a high coordination. The elastic moduli, energy band structures, real and imaginary parts of the dielectric functions have been calculated for all considered phases, and we find that a smaller energy gap yields a larger high-frequency dielectric constant. Our calculated results are discussed and compared with the available experimental and theoretical data.     

Structural phase transition of ScSb and YSb with a NaCl-type structure at high pressures

By use of synchrotron radiation, powder X-ray diffraction of ScSb and YSb with a NaCl-type structure has been studied up to 45 GPa at room temperature. A first-order phase transition from the NaCl-type (B1) to a CsCl-type structure (B2) began to occur at around 28 GPa for ScSb and at around 26 GPa for YSb. Crystal data of the high-pressure phase of both antimonides are obtained. The high-pressure structural behavior of ScSb and YSb is similar to that of heavier LnSb (Ln=Dy-Lu). The B1-B2 transition for ScSb and YSb can be understood according to the rigid sphere model. The bulk moduli of ScSb and YSb are about 58 GPa at ambient pressure.     

High pressure luminescence spectra of CaMoO4:Pr3+

Steady state and time resolved luminescence measurements of CaMoO(4) doped with Pr(3+) as a function of hydrostatic pressure in the 1-175 kbar range are presented. It has been observed that with increasing pressure the spectral features shift towards lower energies, the decay times of both (3)P(0) and (1)D(2) emitting levels become shorter and the intensity of the (3)P(0) emission decreases to complete quenching at about 110 kbar, whereas that of the (1)D(2) emission increases in the 0-100 kbar range and then rapidly decreases when the pressure exceeds 127 kbar. A variation of the structure of the spectral manifolds indicates that a pressure induced phase transition of the host lattice occurs in the 80-100 kbar range. The quenching of the luminescence and the shortening of the decay times have been accounted for by means of a model that takes into account the role played by a praseodymium trapped exciton in the excited state dynamics of the investigated material.     

Features of the pressure-induced phase transitions in Eu<Subscript>2</Subscript>(MoO<Subscript>4</Subscript>)<Subscript>3</Subscript> single crystals

The structural changes induced by a 9-GPa pressure in Eu₂(MoO₄)₃ single crystals at room temperature have been studied using x-ray diffraction. It is established that a structural phase transition from the initial tetragonal phase to the new high-pressure tetragonal phase occurs rather than solid-phase amorphization that was observed previously in polycrystalline samples. The samples in the observed transition remain single-crystalline despite a significant difference (ΔV ～ 18%) between the specific volumes of the initial and final phases. It is shown that the transition from the initial state to the high-pressure phase occurs via the formation of broad transition zones featuring a continuous and smooth change of the crystal lattice parameters.     

Phases of silicon at high pressure

X-ray diffraction studies are reported on silicon at pressures up to 250 kbar (25 GPa). A transition to the β-Sn structure (II) initiates at 112 ± 2 kbar and two phases (I + II) coexist to 125 ± 2 kbar. At 132 ± 2 kbar a new phase (V) initiates, and the transition is complete at 164 ± 5 kbar. This phase persists to 250 kbar. Its structure is tentatively assigned as primitive hexagonal with c/a = 0.941 ± 0.002 at 250 kbar. On release of pressure, the sequence is V → (V + II) (145 - 110 kbar) → II → (II + III) (108 - 85 kbar) → III, the last phase persisting to room pressure.     

SmN晶体的电子结构和高压相变的第一性原理

利用基于密度泛函理论的第一性原理,研究了SmN晶体的电子结构和高压相变. SmN晶体的电子结构具有半金属特征,多数自旋电子显示金属导电性,少数自旋电子显示半导体导电性. 高压相变的结果显示,SmN晶体经历从NaCl型(B1)到CsCl型(B2)结构转变的压致结构相变,相变压力117 GPa. 弹性系数的结果显示,在环境压力下SmN晶体的弹性系数满足玻恩稳定条件,标志着B1相是力学稳定结构. 声子谱结果显示,在环境压力下B1相是热力学稳定结构,与弹性系数的计算结果一致.     

Phase transformation mechanism of In–Sb–Te through the boundary reaction between InSb and InTe

The boundary reaction between InSb and InTe bilayers shows that In₃Sb₁Te₂ (IST) is formed at the InTe side first due to the diffusion of Sb atoms from InSb to InTe rather than the diffusion of Te atoms from InTe to InSb at the crystallization temperature of IST. The diffusion of Sb atoms into InTe changes the atomic configuration of InTe, which leads to small lattice distortion and a coherent boundary region for the formation of IST crystalline thin films. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Resistance behavior at α′-tetragonal transition in cerium

The electrical resistance of cerium was measured under pressure up to 150 kbar. A remarkable decrease of dR/dP at 122 kbar was related to the transition from the α′ to the tetragonal phase.