The structural, elastic and thermodynamic properties of thorium tetraboride

The structural, elastic and thermodynamic properties of thorium tetraboride (ThB₄) have been investigated by using first-principles plane-wave pseudopotential density functional theory with generalized gradient approximation. The behaviors of structural parameters under 0-70 GPa hydrostatic pressure are studied by means of Broyden, Fletcher, Goldfarb, and Shanno (BFGS) geometry optimization scheme. By using the stress-strain method, single crystal elastic constants are calculated to test the mechanical stability of the crystal structure and to determine mechanical properties such as bulk modulus at each pressure. However, in order to study the thermodynamic properties of ThB₄, the quasi-harmonic Debye model is used. Then, the dependencies of bulk modulus, heat capacities, thermal expansions, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range 0-70 GPa and temperature range 0-1500 K.     

High pressure study of structural and electronic properties of magnesium telluride

The full-potential linear muffin-tin orbital method (FP-LMTO) within the local density approximation (LDA) is used to calculate the electronic band structures and the total energies of MgTe in its stable (NiAs-B8) and high pressure phases. The latter provide us with the ground state properties such us lattice parameter, bulk modulus and its pressure derivatives. The transition pressure at which this compound undergoes the structural phase transition from the NiAs to CsCl phase is calculated. The energy band gaps and their volume and pressure dependence in the stable NiAs-B8 phase are investigated. The ground state properties, the transition pressure are found to agree with the experimental and other theoretical results. The elastic constants at equilibrium in both NiAs and CsCl structure are also determined.     

Quantum confinement in layer-by-layer deposited colloidal HgTe nanocrystals determined by spectroscopic ellipsometry

We report spectroscopic ellipsometry studies in the energy range of 0.5-5 eV on samples of 1-10 bilayers of polymer and HgTe nanocrystals, which exhibit strong transitions at higher critical points in the dispersion relation. We show that the dispersion relation for nanocrystals can be modelled with the same concepts for critical points as used in semiconductor bulk optics. We find an energy shift of up to 0.4 eV of the critical points to higher energies compared to the HgTe bulk properties, caused by quantum confinement in the nanocrystals, which increases with decreasing nanocrystal size.     

Structural, high pressure and elastic properties of transition metal monocarbides: A FP-LAPW study

The structural, elastic and thermal properties of four transition metal monocarbides ScC, YC (group III), VC and NbC (group V) have been investigated using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) both at ambient and high pressure. We predict a B₁ to B₂ structural phase transition at 127.8 and 80.4 GPa for ScC and YC along with the volume collapse percentage of 7.6 and 8.4%, respectively. No phase transition is observed in case of VC and NbC up to pressure 400 and 360 GPa, respectively. The ground state properties such as equilibrium lattice constant (a₀), bulk modulus (B) and its pressure derivative (B′) are determined and compared with available data. We have computed the elastic moduli and Debye temperature and report their variation as a function of pressure.     

First-principles study of structural, elastic, electronic and optical properties of SrMO3 (M=Ti and Sn)

We present structural, elastic, electronic and optical properties of the perovskites SrMO₃ (M=Ti, and Sn) for different pressure. The computational method is based on the pseudo-potential plane wave method (PP-PW). The exchange-correlation energy is described in the generalized gradient approximation (GGA). The calculated equilibrium lattice parameters are in reasonable agreement with the available experimental data. This work shows that the perovskites SrTiO₃, and SrSnO₃ are mechanically stable and present an indirect band gaps at the Fermi level. Applied pressure does not change the shape of the total valence electronic charge density and most of the electronic charge density is shifted toward O atom. Furthermore, in order to understand the optical properties of SrMO₃, the dielectric function, absorption coefficient, optical reflectivity, refractive index, extinction coefficient and electron energy-loss are calculated for radiation up to 80 eV. The enhancement of pressure decreases the dielectric function and refractive indices of SrTiO₃ and SrSnO₃.     

Optoelectronic characteristics of CdTe/HgTe/CdTe quantum-dot quantum-well nanoparticles

Optoelectronic characteristics of CdTe/HgTe/CdTe quantum-dot quantum-well (QDQW) nanoparticles synthesized by the colloidal method are investigated in this study. Strong exciton bands were observed in absorption and photoluminescence (PL) spectra taken for the CdTe/HgTe/CdTe QDQW nanoparticles. The energy difference between the exciton absorption and PL bands is larger than those obtained with CdTe and HgTe nanoparticles. Photocurrent-voltage curves and time-dependent photocurrent curves were obtained for the CdTe/HgTe/CdTe QDQW nanoparticles. With regard to the photocurrent mechanism of these QDQW nanoparticles, those charge carriers participating in the formation of excitons may not contribute to the photocurrent, because of the large binding energy of the excitons. Moreover, it is suggested in this paper that free holes in the HgTe quantum-well in the valance band, rather than free electrons, are the main contributors to the photocurrent.     

High pressure phase transition and elastic properties of thorium chalcogenides

The structural and elastic properties of thorium chalcogenides at high pressure, have been investigated using a suitable inter-ionic potential. The calculated equation of state, phase transition pressures for B1-B2 transition and bulk moduli for ThX (X=S,Se,Te) compounds agree well with the experimental results. ThTe, which crystallizes in the CsCl structure, does not show any structural transition up to 48 GPa. The present analysis does not show any anomalous features in elastic properties arising from ‘f’ electrons.     

Structural, electronic and phonon properties’ investigation of YP and YAs compounds

We have studied the structural, electronic and phonon properties of the YP and YAs compounds in NaCl(B1) and CsCl(B2) structures using the density functional theory within the generalized gradient approximation (GGA). The calculated lattice constants, static bulk modulus, first-order pressure derivative of the bulk modulus and transition pressure are reported and compared with previous calculations. We have carried out the calculations of band structure and density of states (DOS) for YP and YAs. Then, a linear-response approach to the density-functional theory is used to derive the phonon frequencies and DOS in both B1 and B2 structures.     

Theoretical study of the structural phase transition and elastic properties of HfN under high pressures

The effect of hydrostatic pressure on the structures of HfN at 0 K was investigated by using the projector augmented wave (PAW) within the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA). The transition pressure between NaCl (B1) and CsCl (B2) structures is predicted to be 277.3 GPa. This value is consistent with that reported by Kroll, while in contrast to the results obtained by Ojha et al. and Meenaatci et al. Moreover, the elastic properties of B1-HfN and B2-HfN under high pressures are successfully obtained. It is found that the elastic constants, bulk modulus B, shear modulus G, compressional and shear wave velocities increase monotonically with increasing pressure. The Debye temperature Θ calculated from the elastic constants of HfN is in good agreement with the experimental values. The anisotropies of B1-HfN and B2-HfN at zero pressure have also been discussed.     

Optoelectronic characteristics of close-packed HgTe nanoparticles in the infrared range

Absorption, photoluminescence (PL), photoresponse, and I-V measurements were made for a close-packed HgTe nanoparticle film without organic capping materials to investigate its optoelectronic characteristics in the infrared (IR) range. In the absorption and PL spectra taken for the close-packed nanoparticle film, the wavelength of exciton peak was red-shifted, compared with 1-thioglycerol capped HgTe nanoparticles dispersed in solution. For the HgTe nanoparticle film, dark current was below several pA level, current was increased by about three orders of magnitude at a biased voltage of 3 V under the illumination, and photoresponse was very rapid compared with 1-thioglycerol capped HgTe nanoparticles. These optoelectronic characteristics illustrate that HgTe nanoparticles are one of promising materials for the photodetector in the IR range. Finally, the origin for the increase of photocurrent with increasing temperature observed in this study will be discussed.     

The temperature dependence of the equation of state at high pressures revisited: a universal model for solids

A general method to include temperature effects into the equation of state (EOS) of solids is discussed. A universal model based on a pseudo-spinodal approach is used to predict the pressure and temperature dependencies of the thermodynamic properties for a variety of solids: n-H₂, Ar, Kr, Xe, NaCl, LiF, NaF, KCl, CsCl, Li, Na, K, Rb, Cs, Al, Fe, Cu, Zn, Ag, Cd, Pt, Au, and Pb. The predictive capabilities of the complete EOS are discussed and compared with available models.     

First-principles calculations of structural stability and mechanical properties of tungsten carbide under high pressure

The structural stability and mechanical properties of WC in WC-, MoC- and NaCl-type structures under high pressure are investigated systematically by first-principles calculations. The calculated equilibrium lattice constants at zero pressure agree well with available experimental and theoretical results. The formation enthalpy indicates that the most stable WC is in WC-type, then MoC-type finally NaCl-type. By the elastic stability criteria, it is predicted that the three structures are all mechanically stable. The elastic constants C_ij, bulk modulus B, shear modulus G, Young?s modulus E and Poisson?s ratio ν of the three structures are studied in the pressure range from 0 to 100 GPa. Furthermore, by analyzing the B/G ratio, the brittle/ductile behavior under high pressure is assessed. Moreover, the elastic anisotropy of the three structures up to 100 GPa is also discussed in detail.     

Structural and electronic properties of rock salt phase of ZnO under compression

Structural and electronic properties of rock salt phase of ZnO under high pressure have been reinvestigated in the light of some recent experimental results. Behavior of direct and indirect energy band gap under increasing pressure is analyzed on account of overlapping of p (O) and d (Zn) orbitals and the results are compared with other theoretical studies. An empirical relation involving elemental electronegativity is suggested to estimate the change in band gap under increasing pressure. Furthermore, phase transformation of ZnO into other possible structures is also discussed and their structural and electronic properties analyzed.     

Full potential calculation of structural, elastic properties and high-pressure phase of binary noble metal carbide: ruthenium carbide

We present in this paper the results of an ab initio theoretical study within the local density approximation (LDA) to determine in rock-salt (B1), cesium chloride (B2), zinc-blende (B3), and tungsten carbide (WC) type structures, the structural, elastic constants, hardness properties and high-pressure phase of the noble metal carbide of ruthenium carbide (RuC).The ground state properties such as the equilibrium lattice constant, elastic constant, the bulk modulus, its pressure derivative, and the hardness in the four phases are determined and compared with available theoretical data. Only for the three phases B1, B3, and WC, is the RuC mechanically stable, while in the B2 phase it is unstable, but in B3 RuC is the most energetically favourable phase with the bulk modulus 263 GPa, and at sufficiently high pressure (P_t=19.2 GPa) the tungsten carbide (WC) structure would be favoured, where ReC-WC is meta-stable.The highest bulk modulus values in the B3, B2, and WC structures and the hardnesses of H(B3)=36.94 GPa, H(B1)=25.21 GPa, and H(WC)=25.30 GPa indicate that the RuC compound is a superhard material in B3, and is not superhard in B1 and WC structures compared with the H(diamond)=96 GPa.     

A theoretical study of structural, elastic and thermal properties of heavy lanthanide monoantimonides

The structural, elastic and thermal properties of three heavy monoantimonides of holmium, erbium and thulium (LnSb, Ln=Ho, Er and Tm) have been investigated theoretically by using an interionic potential theory consisting of long-range Coulomb, short-range repulsive and van der Waal’s (vdW) interactions. These compounds exhibit first-order crystallographic phase transition from their initial NaCl-type structure to CsCl-type structure at pressures 27, 33.2 and 29.8 GPa for HoSb, ErSb and TmSb, respectively. The values of elastic constants and Debye temperatures as a function of pressure are also reported. The elastic properties such as Young modulus (E), Shear modulus (G), Poisson ratio (υ) and anisotropic ratio (A) in an NaCl-type structure are also predicted.     

Electronic and optical properties of LiMgN, LiMgP and LiMgAs under hydrostatic pressure

First principles calculations, by means of the full-potential linearized augmented plane wave method within the local density approximation, were carried out for the effect of pressure on the electronic and optical properties of the filled tetrahedral compounds LiMgN, LiMgP and LiMgAs. The bandgap pressure coefficient trend in the ternaries is found to be similar to the one encountered in the zinc-blende-like AlX. The first order bandgap pressure coefficient a^Γ-Γ in LiMgN is larger than the corresponding one in AlN, while it is smaller in LiMgP and LiMgAs compared to the one in AlP and AlAs. The predicted values of the dielectric constants for LiMgN, LiMgP and LiMgAs are close to those of the binary compounds AlN, AlP and AlAs.     

Analysis of structural properties of refractory compounds at high temperature and pressure using a potential model

In this paper we focused on the structural and elastic properties of four transition metal mononitrides (TMNs) (M=Ti, Nb, Hf and Zr) by using realistic three body interaction potential (RTBIP) model, including the role of temperature. These TMN compounds have been found to undergo NaCl (B1) to CsCl (B2) phase transition, at a pressure quite high as compared to other binary systems. We successfully obtained the phase transition pressures and volume changes at different temperatures. In addition, elastic constants of TMNs at different temperatures are discussed. The present theoretical results have been compared with the available experimental data and predictions of LDA theory.     

Quantum Hall effect from the topological surface states of strained bulk HgTe

We report transport studies on a three-dimensional, 70-nm-thick HgTe layer, which is strained by epitaxial growth on a CdTe substrate. The strain induces a band gap in the otherwise semimetallic HgTe, which thus becomes a three-dimensional topological insulator. Contributions from residual bulk carriers to the transport properties of the gapped HgTe layer are negligible at mK temperatures. As a result, the sample exhibits a quantized Hall effect that results from the 2D single cone Dirac-like topological surface states.     

High pressure X-ray diffraction study on icosahedral boron arsenide (B12As2)

The high pressure properties of icosahedral boron arsenide (B₁₂As₂) were studied by in situ X-ray diffraction measurements at pressures up to 25.5 GPa at room temperature. B₁₂As₂ retains its rhombohedral structure; no phase transition was observed in the pressure range. The bulk modulus was determined to be 216 GPa with the pressure derivative 2.2. Anisotropy was observed in the compressibility of B₁₂As₂—c-axis was 16.2% more compressible than a-axis. The boron icosahedron plays a dominant role in the compressibility of boron-rich compounds.     

Enhancement of thermoelectric performance with pressure in Ce0.8Fe3CoSb12.1

Transport properties (resistivity, thermal conductivity, and Seebeck coefficient) and sound velocities have been determined for the skutterudite Ce_0.8Fe₃CoSb_12.1 with pressure up to 14 GPa. From these measurements, high pressure anomalous features were found in all transport properties. By correlating these with results from previous x-ray work, it has been determined that there is likely an electronic topological transition in this material induced by pressure. This is possibly due to the known pressure variation of valence in the void-filling Ce atom and has been found to induce an improved figure of merit at higher pressures, which shows a nearly two-fold increase with applied pressure. At higher pressures, it was determined that this anomalous behavior is suppressed and is possibly induced by insertion of Sb from the cage into the remaining central voids of the structure, similar to that seen in the CoSb₃ parent compound.