Simple cubic arsenic under pressure

Abstract

We report here a calculation of the band structure and superconductivity of Arsenic in the simple cubic phase under pressure. The effect of pressure on the band structure is obtained using Andersen's linear muffin-tin orbital method under atomic sphere approximation. McMillan's formula is used to calculate the superconducting transition temperature (T_c). The theoretically calculated valve of T_c in sc phase at 26.6 GPa is 3.62 K. Further increase in pressure decreases the T_c values.     

Calculated Nb superconducting transition temperature under hydrostatic pressure

Abstract

A full-potential linear muffin-tin orbital method (FP-LMTO) based linear-response approach is used to calculate the electron-phonon coupling in Nb under hydrostatic pressure. The superconducting transition temperature T_c is calculated using the Eliashberg equation. The calculated T_c agrees nicely with the experimental result at ambient pressure, but the agreement is only fair at high pressures. The T_c measured anomaly at 60–70GPa is understood in terms of the 2.5 order Lifshitz transition and its origin is traced back to the qualitative changes in the Fermi surface topology.     

Electronic structure and physical properties of bcc selenium under high pressure

Abstract

Here we report a theoretical calculation of the band structure and superconductivity of Se in the bcc phase. The energy band structure and the effect of pressure on the band structure is obtained by means of the Linear Muffin-Tin Orbital method within the atomic sphere approximation. The superconducting transition temperature (T_c) is calculated using McMillan's formula and we predict the value of T_c at 115.3 Gpa as 2.3 K. Further increase in presssure decreases the T_c values. The normal state electrical resistivity at 115.3 Gpa is 1.43 fl cm, with further increase in pressure the resistivity decreases, which is a typical behaviour of number of elemental metals under pressure.     

Effect of strain-induced electronic topological transitions on the superconducting properties of La 2 - x Sr x CuO 4 thin films

We propose a Ginzburg-Landau phenomenological model for the dependence of the critical temperature on microscopic strain in tetragonal high-T _c cuprates. Such a model is in agreement with the experimental results for LSCO under epitaxial strain, as well as with the hydrostatic pressure dependence of T _c in most cuprates. In particular, a nonmonotonic dependence of T _c on hydrostatic pressure, as well as on in-plane or apical microstrain, is derived. From a microscopic point of view, such results can be understood as due to the proximity to an electronic topological transition (ETT). In the case of LSCO, we argue that such an ETT can be driven by a strain-induced modification of the band structure, at constant hole content, at variance with a doping-induced ETT, as is usually assumed. Received 1st October 2001 and Received in final form 5 December 2001     

First-principles study of electronic structure of transition metal nitride: ReN under normal and high pressure

First-principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of rhenium nitride. The equilibrium geometries, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of ReN is NiAs like structure. Our results indicate that ReN can be used as a super-hard conductor. We estimated the average electron-phonon coupling constant to be 1.65 and superconducting transition temperature (T_c) is 5.1 K. The T_c value increases with the increase in pressure.     

The electronic structure and superconductivity of tellurium at high pressure

Abstract

The electronic bandstructure of tellurium performed at 33 GPa, the highest pressure up to which experimental structural information is available and also its superconducting behaviour are reported here. The bandstructure calculation is done using the self-consistent Linear Muffin Tin Orbital (LMTO) method. The calculation shows a large d density of states at the Fermi energy even though this is a sp metal. The usual s → d transfer mechanism is found to be responsible for the pressure induced superconductivity. The calculated value of T_c agrees fairly well with the experimental value.     

离子注入对超导转变温度的影响

本文中提出了超导转变温度T_c与离子注入剂量φ的经验关系式,T_c=1.13θ_Dexp[-1/(A/(Φ+1)+B)].将这一关系式和若干实验结果进行了对比,结果表明,计算值与实验结果符合得很好。最后我们讨论了这一关系式的物理基础,认为由于费密面附近出现了杂质能带,导致了样品T_c的变化。 关键词：     

Investigation of structural stability and electronic properties of group III nitrides: a first principles study

The high-pressure structural phase transition, electronic, superconducting and elastic properties of group III nitrides (ScN, YN and LaN) are investigated by first principles calculation with the density functional theory. The calculated lattice parameters are in good agreement with the experimental and other theoretical values. Electronic structure reveals that these materials are semiconductors with an indirect band gap of 1.4, 0.87 and 0.65?eV for ScN, YN and LaN, respectively. The obtained cubic NaCl structure is energetically the most stable structure at ambient pressure. A pressure-induced structural phase transition from NaCl to CsCl structure is predicted. The structural phase transition of ScN, YN and LaN occurs at a pressure of 158, 132 and 26.5?GPa, respectively. On further increase in the pressure, semiconductor-to-metallic transition and superconductivity is observed in these nitrides. The estimated T _c values as a function of pressure for ScN, YN and LaN are 31.79, 15.50 and 12.84?K, respectively.     

First principles study of electronic structure and optical properties of CaTiO3

The electronic-energy band structure, site and angular momentum decomposed density of states (DOS) and charge-density contours of perovskite CaTiO ₃ are calculated by the first principles tight-binding linear muffin-tin orbitals method with atomic sphere approximation using density functional theory in its local density approximation. The calculated band structure shows an indirect (R-Γ) band gap of 1.5 eV. The total DOS as well as the partial density of states (PDOS) are compared with the experimental photoemission spectra. The calculated DOS are in reasonable agreement with the experimental energy spectra and the features in the spectra are interpreted by a comparison of the spectra with the PDOS. The origin of the various experimentally observed bands have been explained. From the DOS analysis, as well as charge-density studies, we conclude that the bonding between Ca and TiO ₃ is mainly ionic and that the TiO ₃ entities bond covalently. Using the projected DOS and band structure we have analyzed the interband contribution to the optical properties of CaTiO ₃ . The real and imaginary parts of the dielectric function and hence the optical constants such as refractive index and extinction coefficient are calculated. The calculated spectra are compared with the experimental results for CaTiO ₃ and are found to be in good agreement with the experimental results. The effective number of electrons per unit cell participating in the interband transitions are calculated. The role of band structure calculation as regards the optical properties of CaTiO ₃ is discussed. Received 1 February 2000 and Received in final form 21 July 2000     

First-principles band-structure calculations as a tool for the quantitative interpretation of Raman spectra of high temperature superconductors

We have performed first-principles band structure calculations in order to investigate vibronic and optical properties of YBa₂Cu₃O₇. A formalism describing temperature dependent Raman spectra from such ab-initio results has been applied to the 500 cm^?1 apex oxygen mode and its overtone in good agreement with experimental results. The dynamical matrix of the five A_1g modes established by atomic-force calculations is studied in detail showing rather good agreement with experimental eigen-frequencies and normal coordinates. The effect of isotope substitutions on the phonon frequencies is investigated. We demonstrate that the calculated vibronic properties of high T_c materials are improved by applying a generalized gradient correction scheme for the treatment of exchange and correlation effects instead of the local-density approximation.     

On the critical temperature in the Al5 compounds

Using a generalized form of the Eliashberg gap equations which includes possible variations of the electronic density of states N(?) with energy, we have calculated the critical temperature for a model density of state which consists of a Lorentzian peak superimposed on a constant background density. By changing the value of the width in the Lorentzian form we discuss the change in T_c with disorder. When the width is reduced to zero T_c saturates (T^s_c) to some finite value which we can calculate. In this region, however, T_c drops sharply with increasing width so that the calculated values of T^s_c are much larger than can be achieved in practice.     

Ferroelectricity and pressure-induced phase transitions in HgTiO3

Using ab initio density functional theory, the ground state of mercury titanate is determined and phase transitions occurring in it at pressures P ?? 210 kbar are analyzed. It is shown that the R3c structure experimentally observed in HgTiO₃ is metastable at P = 0. The ground state structure at T = 0 varies according to the scheme $R3c \to R\bar 3c \to Pbnm$ with increasing pressure in agreement with available experimental data. It is shown that the appearance of ferroelectricity in HgTiO₃ at P = 0 is associated with an unstable soft mode. Some properties of crystals in the $R\bar 3c$ phase are calculated, in particular, the band gap in the GW approximation (E _g = 2.43 eV), which is in better agreement with experimental data than the value obtained in the LDA approximation (1.49 eV). An analysis of the thermodynamic stability explains why the synthesis of mercury titanate is possible only at high pressures.     

Structural and thermodynamic properties of AlB2 compound

We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter (HGH) scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB₂ compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters a/a₀ and c/c₀ on pressure P, the normalized primitive cell volume V/V₀ on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature \Theta_D and the heat capacity C_V on pressure P and temperature T.     

LiB6Si: An indirect band gap semiconductor

Using first-principle calculations, mechanical properties, electronic structure, and Raman spectra of LiB₆Si structure were investigated. The band structures calculated by GGA-PBE and HSE06 methods reveal that LiB₆Si is an indirect band gap semiconductor. The band gap estimated by HSE06 method is about 2.24 eV, which is in good agreement with that of experimental value 2.27 eV. The calculated tensile stress-strain curves of LiB₆Si reveal that [010] direction is the cleavage direction under tensile strains. The calculated Raman spectra of LiB₆Si are also in good agreement with that of measured. The position of the band gap may provide a basis for further photocatalysis research on LiB₆Si.     

On the role of the Coulomb interaction in the mechanism of d-wave Cooper pairing of charge carriers in high-T c superconductors

The question of the effect of the structure of the anisotropic quasi-two-dimensional electron spectrum of high-T _c superconductors on the character of the screening of the Coulomb interaction and the symmetry of the superconducting order parameter is studied. Calculations of the polarization operator of electrons are performed on the basis of the single-particle band spectrum extracted from angle-resolved photoemission spectroscopy data. It is shown that the static screened Coulomb repulsion has a minimum at small momentum transfers. This corresponds to an effective electron-electron attraction in the -wave channel of Cooper pairing of the charge carriers on account of their interaction with the long-wavelength charge-density fluctuations. This attraction together with the anisotropic electron-phonon interaction increase the critical superconducting transition temperature T _c with increasing hole density and can give quite high values of T _c while at the same time suppressing the isotope effect, in qualitative agreement with the experimental data for underdoped hole-type cuprate metal-oxide compounds. Pis’ma Zh. éksp. Teor. Fiz. 69, No. 10, 703–710 (25 May 1999)     

Role of magnetism in the formation of a short-range order in an Fe-Ga alloy

The formation of a short-range order in an Fe-Ga bcc alloy has been studied by Monte Carlo simulation with the use of effective interaction potentials calculated within the density functional theory for the ferromagnetic and paramagnetic states. It has been found that the pronounced short-range order of the D0₃ type is formed at Ga concentrations close to the boundary of the two-phase region at T < T _c, whereas no short-range order is observed at T < T _c. The results obtained are in agreement with the experimental X-ray diffraction analysis. The relation of the features of the short-range order in the Fe-Ga alloy to the magnetostriction value has been discussed.     

On the dependence of the critical temperature on pressure in the bisoliton model of high temperature superconductors

Abstract

In the framework of the bisoliton model we have studied the critical temperature T _c, as a function of the pressure P and of the hole concentration δ for the high temperature superconductors YBa₂Cu₃O_x and (La_1-xM_x)₂CuO₄. Our results for δ ln T_c/δ ln V as a function of T _c describe quite satisfactorily the general trend of the experimental data. Furthermore we show that in the bisoliton model the energy gap δ (in units of Jg³/3, where J is the nearest-neighbour exchange integral and g is the nonlinearity parameter) is an universal function of δ/g. An analogous property is valid for T _c By fitting the maximum value of T _c we are able also to reproduce the experimental data for T _c(δ).     

Pressure induced structural phase transition and electronic properties of actinide monophospides: Ab-initio calculations

We have investigated the structural and electronic properties of monophospides of thorium, uranium and neptunium. The total energy as a function of volume is obtained by means of the self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). From the present study with the help of total energy calculations it is found that ThP, UP and NpP are stable in NaCl-type structure at ambient pressure. The structural stability of ThP, UP and NpP changes under the application of pressure. We predict a structural phase transition from NaCl-type (B₁-phase) structure to CsCl-type (B₂-phase) structure for these phospides in the pressure range of 37.0-24.0 GPa (ThP-NpP). We also calculate lattice parameter (a₀), bulk modulus (B₀), band structure and density of states. From energy band diagram it is observed that ThP, UP and NpP exhibit metallic behavior. The calculated equilibrium lattice parameters and bulk modulus are in good agreement with experimental and theoretical work.     

Pressure induced superconductivity in Bismuth

Abstract

In this paper, we report the high pressure band structure and superconductivity calculated for Bi at 9 GPa. The band structure calculation was performed using the LMTO method. The theoretically calculated value of superconducting transition temperature is found to be in good agreement with the experimentally observed value. It is concluded that the same mechanism of s → electron transfer under pressure, which has been used by us for explaining the pressure induced superconductivity in many solids, is found to be responsible for promoting T, in Bi also.