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.     

Effects of spin structures on Fermi surface topologies in BaFe2As2

The effects of spin structures on the Fermi surface topologies of BaFe₂As₂ were calculated using the first-principles approach. Here, we considered the nonmagnetic, Checkerboard, Stripe, and SDW (spin-density-wave) structures as well as a tetragonal structure labeled as STR17. By comparing the calculated results with the published angle-resolved photoemission spectroscopy from the literature, we propose that most of the experimentally observed Fermi surfaces of BaFe₂As₂ are the thermal mixture of those of the SDW, STR17, and Stripe structures.     

Importance of itinerancy and quantum fluctuations for the magnetism in ironpnictides

By applying density functional theory, we find strong evidence for an itinerant nature of magnetism in two families of iron pnictides. Furthermore, by employing dynamical mean field theory with continuous time quantum Monte Carlo as an impurity solver, we observe that the antiferromagnetic metal with small magnetic moment naturally arises out of coupling between unfrustrated and frustrated bands. Our results point to a possible scenario for magnetism in iron pnictides where magnetism originates from a strong instability at the momentum vector (π,π,π) while it is reduced by quantum fluctuations due to the coupling between weakly and strongly frustrated bands.     

Study of structural stabilities and optical properties of HgTe under high pressure

A theoretical investigation on the structural stabilities and electronic properties of HgTe under high pressure was conducted using first principles based on density functional theory. Our results demonstrate that the sequence of the pressure-induced phase transitions of HgTe is from the zinc blende, to cinnabar, rocksalt, orthorhombic, and CsCl-type structures. The pressure effects on the optical properties were discussed and compared with previous calculations and experimental data whenever available.     

The ab initio calculations of the doping Zr's influence on the electronic structure of AlCo2Ti

The electronic structures of the ternary (Hume-Rothery) L2₁-phase compound AlCo₂Ti are calculated by first-principles using full potential linearized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA). The ab initio results are analyzed with a simplified model for Al-based compounds containing transition metal (TM) atoms. The results show that the total DOS depends strongly on the positions of TM atoms, and the TM d DOS plays a crucial role in hybridization with other element valence electrons. However, the Al 3s states are repelled far away from the Fermi energy in studied sample, and the Al 3d states are far more extended-like in the character than the d states. Furthermore, the total DOS_s are modulated by Al 3p states and the Al 3p states are more sensitive than d states to change in the electronic interactions. Then, the Al 3p is also important for the ternary stability of the intermetallic compound. The Co-Ti interaction becomes stronger by the doping element Zr in the Al₄Co₈Ti₃Zr structure. Especially, the doping Al₄Co₈Ti₃Zr alloy has a larger value DOS at the Fermi level and makes the total DOS gap smaller than the AlCo₂Ti.     

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.     

Shanker formulation needs modification at high pressures

It is found that the Shanker formulation widely used in the literature to study the thermal expansion of solids (at constant pressure) works under the effect of pressure (at constant temperature) up to a limited range (≈30 kbar). Large deviations occur, when the pressure range is increased, demonstrating the failure of the relation under high pressure (at constant temperature). We, therefore, propose the modification in the formulation on an empirical basis. The modified relation is used to study the compression behavior of ionic solids viz. NaF, NaCl, NaBr and NaI crystals. The results obtained with the modified relation are compared with the experimental data in the light of the results obtained from Shanker formulation and Birch-Murnaghan equation of state. A good agreement between theory and experiment demonstrates the validity of the modification presented in the present note.     

Pseudogap and the Fermi surface in the t-J model

We calculate spectral functions within the t-J model as relevant to cuprates in the regime from low to optimum doping. On the basis of equations of motion for projected operators an effective spin-fermion coupling is derived. The self-energy due to short-wavelength transverse spin fluctuations is shown to lead to a modified self-consistent Born approximation, which can explain strong asymmetry between hole and electron quasiparticles. The coupling to long-wavelength longitudinal spin fluctuations governs the low-frequency behavior and results in a pseudogap behavior, which at low doping effectively truncates the Fermi surface.     

Microwave spectroscopy of novel superconductors

A hollow dielectric resonator technique has been developed for accurate measurements of the complex microwave surface impedance of novel superconductors from 2 to 20 GHz down to 100 mK. Illustrative measurements of the antiferromagnetic ordering and spin-dynamics of Gd ions in GdBa₂Cu₃O₇ and of microwave penetration and losses in MgB₂ wires and high quality single crystals of Sr₂RuO₄ are presented. Measurements on Sr₂RuO₄ imply an unchanged electron relaxation time τ on entering the superconducting state, a power law temperature dependence of the normal state fraction implying nodes in the superconducting order parameter, and residual low temperature losses on increasing frequency.     

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 simulations of energy and polarization dependent angle-resolved photoemission spectra of Bi2212

We discuss first-principles simulations of angle-resolved photoemission (ARPES) intensity in Bi2212 where the photoexcitation process is modeled realistically by taking into account the full crystal wavefunctions of the initial and final states in the presence of the surface. Some recent results aimed at understanding the effects of the energy and polarization dependencies of the ARPES matrix element are presented. The nature of the Fermi surface (FS) maps obtained via ARPES by holding the initial state energy fixed at the Fermi energy (E_F) is clarified. The theoretically predicted FS map at 21 eV photon energy displays a remarkable level of agreement with the corresponding ARPES spectrum taken over a large area of the (k_x,k_y) plane. Our analysis shows how the ARPES matrix element can help disentangle closely spaced energy levels and FS sheets and highlight different aspects of the electronic spectrum in complex materials under various experimental conditions.     

Structure and electronic properties of BEDT-TTF and it's charge transfer salts

We report a detailed computational study, of the organic superconducting charge transfer BEDT-TTF salts, whose electronic properties depend strongly on the packing of the donor radical cations. Electronic structure calculations have been performed at the molecular and periodic level using density functional theory (DFT). These calculations have been used to investigate the magnetic ordering in the BEDT-TTF[FeBr₄] salt, where we obtained an antiferromagnetic solution in agreement with experiment. Detailed geometry optimisations have been carried out for both BEDT-TTF[FeBr₄] salt and the neutral BEDT-TTF crystal.     

Equation of state for technetium from X‐ray diffraction and first-principle calculations

The ambient temperature equation of state (EoS) of technetium metal has been measured by X-ray diffraction. The metal was compressed using a diamond anvil cell and using a 4:1 methanol-ethanol pressure transmitting medium. The maximum pressure achieved, as determined from the gold pressureEquation of state for technetium from X-ray diffraction and first-principle calculations scale, was 67 GPa. The compression data shows that the HCP phase of technetium is stable up to 67 GPa. The compression curve of technetium was also calculated using first-principles total-energy calculations. Utilizing a number of fitting strategies to compare the experimental and theoretical data it is determined that the Vinet equation of state with an ambient isothermal bulk modulus of B_0T=288 GPa and a first pressure derivative of B′=5.9(2) best represent the compression behavior of technetium metal.     

Anomalous temperature dependence of elastic constant c44 in V, Nb, Ta, Pd, and Pt

The anomalous temperature dependence of elastic constant c₄₄ for elements V, Nb, Ta, Pd, and Pt, has been calculated using first-principles theory. It is shown that the variation of elastic constant for simple elements can be approximated as the sum of thermal expansion and electronic components. The thermal expansion contributes the normal linearly decreasing effect to the elastic constant with temperature, while electronic contribution is determined by the unique character of electronic structure of elements and leads to the anomalous effect to the elastic constant with temperature.     

Pre-formed Cooper pairs and Bose-Einstein condensation in cuprate superconductors

A two-dimensional (2D) assembly of noninteracting, temperature-dependent, pre-formed Cooper pairs in chemical/thermal equilibrium with unpaired fermions is examined in a binary boson-fermion statistical model as the Bose-Einstein condensation (BEC) singularity temperature T_c is approached from above. Compared with BCS theory (which is not a BEC theory) substantially higher T_cs are obtained without any adjustable parameters, that fall roughly within the range of empirical T_cs for quasi-2D cuprate superconductors.     

In situ X-ray observation of phase transformation in Fe2O3 at high pressures and high temperatures

A laser-heated sample in a diamond anvil cell and synchrotron X-ray radiation was used to carry out structural characterization of the phase transformation of Fe₂O₃ at high pressures (30-96 GPa) and high temperature. The Rh₂O₃(II) (or orthorhombic perovskite) structure transforms to a new phase, which exhibits X-ray diffraction data that are indicative of a CaIrO₃-type structure. The CaIrO₃-type structure exhibited an orthorhombic symmetry (space group: Cmcm) that was stable at temperatures of 1200-2800 K and pressure of 96 GPa (the highest pressure used). Unambiguous assignment of such a structure requires experimental evidence for the presence of two Fe species. Based on the equation of state of gold, the phase boundary of the CaIrO₃-type phase transformation was P (GPa)=59+0.0022×(T−1200) (K).     

Numerical evidence of Luttinger liquid to Fermi liquid transformation in lithium doped trans-polyacetylene chain

We report on the first direct numerical evidence of doping-induced transformation of Tomonaga-Luttinger liquid to Fermi liquid in quasi-one-dimensional lithium doped trans-polyacetylene chain. Using density functional theoretical calculation, an analysis of density of states near the Fermi energy reveals a power-law scaling factor of Tomonaga-Luttinger liquid at low dopant concentration in the metallic regime. As soon as the doping level reaches 0.0763e/C, normal power-law scaling factor of Fermi liquid has been realized as a special case of Luttinger liquid in one dimension. The variation of density-density correlation is consistent with the present theoretical prediction.     

Understanding depth variation of deep seismicity from in situ measurements of mineral strengths at high pressures

Strengths of major minerals of Earth’s mantle have been measured using in situ synchrotron X-ray diffraction at high pressures. Analysis of the diffraction peak widths is used to derive the yield strengths. Systematic analysis of the experimental result for olivine, wadsleyite, ringwoodite and perovskite indicates that minerals in the upper mantle, the transition zone and the lower mantle have very distinct strength character. Increasing temperature weakens the upper mantle mineral, olivine, significantly. At high temperature and high pressure, the transition zone minerals, wadsleyite and ringwoodite, have higher strengths than the upper mantle mineral. Among all the minerals studied, the lower mantle mineral, perovskite, has the highest strength. While both the upper mantle and the transition zone minerals show a notable strength drop, the strength of the lower mantle mineral shows just an increase of relaxation rate (no strength drop) when the temperature is increased stepwise by 200 K. The strength characteristics of these major mantle minerals at high pressures and temperatures indicate that yield strength may play a crucial role in defining the profile of deep earthquake occurrence with depth.     

Ab initio study of 5d-shells Ir substitution for Fe-based SmOFe1−xIrxAs

The lattice and electronic properties for 5d-shells Ir substituted Fe-based superconductor SmOFe_1−xIr_xAs (x=0,0.2,0.25,0.3) are investigated based on the density functional theory (DFT) with a spin generalized gradient approximation SGGA+U method. The electronic density of states (DOS) of SmOFe_1−xIr_xAs is studied and well compared with the results of experimental X-ray photoemission spectroscopy (XPS). The calculation indicated that iridium substitution at the Fe site induced a modification of the FeAs₄ tetrahedron and suppressed the magnetic ordering corresponding to the Fe-3d, which may be the main cause of inducing superconductivity in Ir-doped SmOFeAs system.     

Band-dependent quasiparticle dynamics in the hole-doped Ba-122 iron pnictides

We report on band-dependent quasiparticle dynamics in the hole-doped Ba-122 pnictides measured by ultrafast pump-probe spectroscopy. In the superconducting state of the optimal and over hole-doped samples, we observe two distinct relaxation processes: a fast component whose decay rate increases linearly with excitation density and a slow component whose relaxation is independent of excitation strength. We argue that these two components reflect the recombination of quasiparticles in the two hole bands through intraband and interband processes. We also find that the thermal recombination rate of quasiparticles increases quadratically with temperature in all samples. The temperature and excitation density dependence of the decays indicates fully gapped hole bands and nodal or very anisotropic electron bands.