ARPES studies of the electronic structure of LaOFe(P, As)

We report a comparison study of LaOFeP and LaOFeAs, two parent compounds of recently discovered iron-pnictide superconductors, using angle-resolved photoemission spectroscopy. Both systems exhibit some common features that are very different from well-studied cuprates. In addition, important differences have also been observed between these two ferrooxypnictides. For LaOFeP, quantitative agreement can be found between our photoemission data and the LDA band structure calculations, suggesting that a weak coupling approach based on an itinerant ground state may be more appropriate for understanding this new superconducting compound. In contrast, the agreement between LDA calculations and experiments in LaOFeAs is relatively poor, as highlighted by the unexpected Fermi surface topology around (π, π). Further investigations are required for a comprehensive understanding of the electronic structure of LaOFeAs and related compounds.     

Electronic structure of LaFe2X2 (X = Si,Ge)

Recently found iron-pnictide superconductor (Ba,K)Fe₂As₂ and the heavy-fermion superconductor CeCu₂Si₂ both have the same crystal structure. In this paper we have calculated the electronic structure of LaFe₂Si₂ and LaFe₂Ge₂ from first-principles. These compounds also have the same crystal structure and closely related to both of (Ba,K)Fe₂As₂ and CeRu₂Ge₂. The obtained Fermi surfaces of LaFe₂Si₂ and LaFe₂Ge₂ resemble those of LaRu₂Ge₂, which are already found that they well explain the results of the dHvA experiments of CeRu₂Ge₂. Their density of states curves show the common feature with CaFe₂As₂. The density of states at the Fermi level strongly depends on the distortion of the FeX₄ tetrahedra and/or the height of the X atom from the two-dimensional Fe plane, as also found in iron-pnictide system. The electronic specific heat coefficient is 11.8 mJ/mol K² for LaFe₂Si₂ and 12.5 mJ/mol K² for LaFe₂Ge₂, which is about 1/3 and 1/2 of experimental results, respectively.     

Anomalous X-ray scattering studies on superionic glassy (As2Se3)-(AgX) systems (X = halides)

Anomalous X-ray scattering experiments for glassy room-temperature superionic conductors (As₂Se₃)_0.4 (AgI)_0.6 and (As₂Se₃)_0.4(AgBr)_0.6 were performed close to the As, Se, Ag, and Br K edges using a third-generation synchrotron radiation facility, ESRF. The differential structure factors, Δ_iS(Q), were obtained from detailed analyses, indicating that Δ_AsS(Q) and Δ_SeS(Q) of both the glassy superionic semiconductors are similar to those of glassy As₂ Se₃ except the prepeak in Δ_SeS(Q). The Δ_AgS(Q) spectrum of (As₂Se₃)_0.4 (AgI)_0.6 looks molten salt-like. However, the Δ_Ag S(Q) of (As₂Se₃)_0.4(AgBr)_0.6 glass have quite different features from that of (As₂Se₃)_0.4 (AgI)_0.6 glass in the low Q range, and the Δ_BrS(Q) has even a pre-shoulder around 13 nm^? 1 unlike molten salts. In the differential pair distribution functions Δ_ig(r) obtained from the Fourier transforms of Δ_iS(Q), the first peaks of Δ_Asg(r) and Δ_Seg(r) show no correlation with those of Δ_Agg(r) and Δ_Brg(r), and vice versa. From these results, it can be concluded that a pseudo-binary mixture of the As₂Se₃ network matrix and AgX-related ionic conduction pathways is a good structural model for these superionic glasses. Differences between the AgBr- and AgI mixtures were found in the second-neighbor structures around the Ag atoms, which may reflect those in the crystal structures of the AgX salts.     

Magnetic and electronic structures of zinc-blende FeX (X=P,As, Sb) by first principles calculations

Magnetic and electronic structure calculations are carried out for hypothetical zinc-blende (zb) phase of FeX (X=P, As, Sb) by using the full-potential linearized augmented plane wave (FLAPW) method. For zb FeSb, the total energy has been calculated as a function of lattice constant in ferromagnetic (FM) and antiferromagnetic (AFM) states. We found that the ground state of zb FeSb is very stable with respect to compression and expansion of the unit cell. The magnetic moment of zb FeSb in the AFM state is increasing with the lattice constant. The magnetic and electronic structures calculations of FeAs (FeP) are carried out for the lattice constants of GaAs (GaP), InAs (InP), and Si. Our finding shows that AFM is the ground state for all of our calculated zb FeX compounds and do not belong to the class of zb half metallic ferromagnets.     

Ni2X2 (X = pnictide,chalcogenide, or B) based superconductors

We review the properties of Ni-based superconductors which contain Ni₂X₂ (X = As, P, Bi, Si, Ge, B) planes, a common structural element found also in the recently discovered FeAs superconductors. Strong evidence for the fully gapped nature of the superconducting state has come from field dependent thermal conductivity results on BaNi₂As₂. Coupled with the lack of magnetism, the majority of evidence suggests that the Ni-based compounds are conventional electron–phonon mediated superconductors. However, the increase in T_c in LaNiAsO with doping is anomalous, and mimics the behavior in LaFeAsO. Furthermore, comparisons of the properties of Ni- and Fe-based systems show many similarities, particularly with regards to structure–property relationships. This suggests a deeper connection between the physics of the FeAs superconductors and the related Ni-based systems which deserves further investigation.     

Lattice vibrational properties of Al2X (X = Sc,Y) from density functional theory calculations

The phonon dispersion curves of the C15-type of Al₂Sc and Al₂Y compounds are investigated, using density functional theory within the generalized gradient approximation (GGA), based on the “direct method”. The obtained results show that both compounds are dynamically stable. The temperature dependence of the various thermodynamical quantities such as internal energy, free energy, entropy, and heat capacity are also predicted under the harmonic approximation, and the observed trends are discussed in detail.     

Theoretical prediction of topological insulators in two-dimensional ternary transition metal chalcogenides (MM'X4, M = Ta,Nb, or V; M'= Ir,Rh, or Co; X = Se or Te)

Ternary transition metal chalcogenides (TTMCs) have attracted interest due to the discovery of their Weyl semimetallic property and the recent synthesis of layered TTMCs which are regarded as potential candidates for two-dimensional (2D) topological insulators. Here, employing first-principles calculations, we predicted the emergence of non-trivial band topologies in the monolayer MM'X₄ family (M= V, Nb, or Ta; M' = Co, Rh, or Ir; and X = Se or Te) within hybrid functional calculations. Five of eighteen 2D materials were found to be topological insulators, while four of them are magnetic thin films. The nontrivial topologies were verified via the calculated Z₂ topological invariant and topologically protected edge states. Further calculations showed a strain-induced phase transition in VCoTe₄ from a magnetic phase to a nonmagnetic topological insulating phase. Our comprehensive study revealed a diverse family of monolayer ternary transition metal chalcogenides adding new members to the current catalog of 2D topological insulators and 2D magnetic materials.     

Fundamental and transport properties of ZnX,CdX and HgX (X = S,Se, Te) compounds

We have performed ab initio self-consistent calculations based on full potential linear augmented plane-wave method (FP-LAPW) with the local density approximation (LDA) and generalised gradient approximation (GGA) to investigate the relativistic effects on the structural, electronic, transport and optical properties of II–VI compounds. We mainly show that the stabilisation (destabilisation) of s, p*(p) orbital energies reduces the lattice parameters of II–VI compounds, the band gaps and the effective masses. This, however, induces strong spin–orbit splitting of heavier II–VI compounds.     

Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P,As and Sb) under pressure effect

We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchange–correlation potential to investigate the systematic trends for structural and elastic properties of the cubic LaFe₄A₁₂ skutterudites’ family depending on the type of A pnicogen atom (A stands for P, As and Sb). The calculated equilibrium lattice constants and internal free parameters are in good agreement with the experimental results. For the first time, the numerical estimates of the independent elastic constants and their pressure dependence are performed using the total energy variation as function of strain technique. Isotropic elastic parameters and related properties, namely bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Lamé’s coefficients, average sound velocity and Debye temperature, are estimated in the framework of the Voigt–Reuss–Hill approximation for ideal polycrystalline LaFe₄A₁₂ aggregates.     

Blue emission in Eu2+ activated MgXAl10O17 (X = Sr,Ca) phosphors

Here we reported photoluminescence properties of Eu²⁺ activated in novel and existing MgXAl₁₀O₁₇ (X = Sr, Ca) phosphor which has been prepared by combustion synthesis at 550 °C under UV and near UV excitation wavelength. The PL emission properties of MgSrAl₁₀O₁₇:Eu²⁺ were monitored at 254 nm and 354 nm respectively keeping emission wavelength at 469 nm. Whereas novel MgCaAl₁₀O₁₇:Eu²⁺ exhibit emission band at 452 nm keeping excitation at 378 nm. These blue emission corresponds to 4f⁶5d¹ → 4f⁷ transition of Eu²⁺ ions. Further phosphor was analyzed by XRD for the confirmation of desired phase and purity.     

Preparation,thermal expansion,chemical compatibility,electrical conductivity and polarization of A2−αA′αMO4 (A = Pr,Sm; A′ = Sr; M = Mn,Ni; α = 0.3, 0.6) as a new cathode for SOFC

A_2−αA′_αMO₄ (A = Pr, Sm, A′ = Sr, M = Ni, Mn) with K₂NiF₄-type structure were synthesized by solid reaction. Their chemical stability, electrical conductivity and thermal expansion behavior as well as cathodic polarization were investigated in relation to the cathode of SOFC. The results showed that A_2−αA′_αMO₄ exhibited a low reactivity with yttria stabilized zirconia (YSZ) electrolyte. The thermal expansion coefficient (TEC) values were changed with the ionic radius of A. The specific conductivities of the nickelates were higher than those of manganites. While the nickelates showed a lower cathodic polarization in comparison with manganites.     

Theoretical study of the structural,electronic and magnetic properties of equiatomic quaternary CoTcCrZ (Z = Si,Ge, P) Heusler alloys

In this study, full potential linearized augmented plane wave (FP-LAPW) method has been used to calculate structural, electronic and magnetic characteristics of CoTcCrZ (Z = Si, Ge, P) Equiatomic Quaternary Heusler alloys (EQHAs). Furthermore, Generalized Gradient Approximation (GGA) and Hubbard potential (GGA+U) are adopted in the parametrization of Perdew-Burke-Ernzerhof (PBE). Structural stability calculations confirmed that the Type II is the most stable structure of all considered alloys. Further investigations were carried out for the most stable Type (i.e. Type II). Comparison of electronic structure calculations performed by GGA and GGA+U methods concluded that considered alloys show half-metallic nature for GGA+U method. Magnetic moments for all these alloys are determined which are found in accordance to the Slater-Pauling rule. Half-metallicity has been verified in all these considered Heusler alloys (HAs) from the calculations of spin-polarization at the Fermi level (E_F). Moreover, the Curie temperature (Tc) is estimated by employing mean field approximation (MFA).     

GaAs(0 0 1) (2 × 4) to c(4 × 4) transformation observed in situ by STM during As flux irradiation

Atomic resolution scanning tunnelling microscopy (STM) has been used to study in situ the As-terminated reconstructions formed on GaAs(0 0 1) surfaces in the presence of an As₄ flux. The relationship between the As-rich (2 × 4) and c(4 × 4) surfaces is observed throughout the gradual evolution of the reconstruction transformation. The results suggest that during the initial stage of the transformation, Ga-rich As-terminated variations of the c(4 × 4) form in order to accommodate excess mobile Ga produced by pit formation. These transient structures later planarize, as excess Ga is incorporated at step/island edges. Successive imaging of the same sample area during As₄ irradiation allows point-by-point adatom binding to be analysed in a way inaccessible to MBE–STM systems relying on sample quenching and transfer.     

Crystal growth and structural properties of the spinel-type Li1 + xMn2 − xO4 (x = 0.10, 0.14)

Single crystals of the lithium-rich lithium manganese oxide spinels Li_1 + xMn_2 − xO₄ with x = 0.10 and 0.14 have been successfully synthesized in high-temperature molten chlorides at 1023 K. The single-crystal X-ray diffraction study confirmed the cubic Fd3¯m space group and the lattice parameters of a = 8.2401(9) Å for x = 0.10 and a = 8.2273(10) Å for x = 0.14 at 300 K, respectively. The crystal structures have been refined to the conventional values R = 3.7% for x = 0.10 and R = 3.1% for x = 0.14, respectively. Low-temperature single-crystal X-ray diffraction experiments revealed that these single crystal samples showed no phase transition between 100 and 300 K. The electron-density distribution images in these compounds by the single-crystal MEM analysis clearly showed strong covalent bonding features between the Mn and O atoms due to the Mn–3d and O–2p interaction.     

BaT2As2 single crystals (T = Fe,Co, Ni) and superconductivity upon Co-doping

The crystal structure and physical properties of BaFe₂As₂, BaCo₂As₂, and BaNi₂As₂ single crystals are surveyed. BaFe₂As₂ gives a magnetic and structural transition at T_N = 132(1) K, BaCo₂As₂ is a paramagnetic metal, while BaNi₂As₂ has a structural phase transition at T₀ = 131 K, followed by superconductivity below T_c = 0.69 K. The bulk superconductivity in Co-doped BaFe₂As₂ below T_c = 22 K is demonstrated by resistivity, magnetic susceptibility, and specific heat data. In contrast to the cuprates, the Fe-based system appears to tolerate considerable disorder in the transition metal layers. First principles calculations for BaFe_1.84Co_0.16As₂ indicate the inter-band scattering due to Co is weak.     

Atomic and electronic structure of group-IV adsorbates on the GaAs(0 0 1)-(1 × 2) surface

Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the atomic and electronic structure of the group-IV adsorbates (C, Si, Ge, Sn, and Pb) on the GaAs(0 0 1)-(1 × 2) surface considered in two different models: (i) non-segregated Ga-IV-capped structure and (ii) segregated structure in which the group-IV atoms occupying the second layer while the As atom floats to the surface. The non-segregated structure is energetically more favorable than the segregated structure for Sn and Pb, whereas it is the other way around for C, Si, and Ge.     

Structural,XPS and impedance analysis of LixCoVO4 (x = 0.8, 1.0, 1.2)

Lithium cobalt vanadate Li_xCoVO₄ (x = 0.8; 1.0; 1.2) has been prepared by a solid state reaction method. The XRD analysis confirms the formation of the sample. A new peak has been observed for Li_1.0CoVO₄ and for Li_1.2CoVO₄ indicating the formation of a new phase. The XPS analysis indicates the reduction in the oxidation of vanadium and oxygen with the addition of Li in Li_xCoVO₄ (x = 0.8, 1.0, 1.2). The impedance analysis gives the conductivity value as 2.46 × 10^− 5, 6.16 × 10^− 5, 9 × 10^− 5 Ω^− 1 cm^− 1 for Li_xCoVO₄ (x = 0.8; 1.0; 1.2), all at 623 K. The similarity in the bulk activation energy (E_a) and the activation enthalpy for migration of ions (E_ω) indicate that the conduction in Li_1.2CoVO₄ has been due to hopping mechanism.     

Structural and electronic properties of the Ti/W(1 1 1) adsorption system

We present theoretical and experimental study of the structural and electronic properties of the Ti/W(1 1 1) adsorption system. Atomic arrangements of the considered surfaces and their electronic structures have been obtained from first-principles pseudopotential calculations based on the density functional theory in a plane-wave-basis implementation. The corresponding experimental data have been provided by photofield emission spectroscopy. Investigations of the clean and Ti-covered W(1 1 1) surfaces indicate substantial structural relaxations deep into the substrate, and a noticeable modification of the surface electronic properties of the system induced already by a thin film of titanium. Configuration with adatoms positioned in substrate-lattice-continuation (i.e., deep-hollow) sites is found to be energetically most favorable. A good agreement between the measured photofield emission spectra and the computed local-density-of-states distributions confirms our theoretical predictions for a clean W(1 1 1) substrate as well as Ti coverages of 0.25 and 1 ML.     

Synthesis and thermoluminescence characterization of Na6Mg(SO4)4:RE (RE = Ce,Tb) phosphors

Thermoluminescence (TL) properties of sulfate-based phosphors activated by different rare earths have received tremendous attention to the field of radiation dosimetry. Those TL materials based on CaSO₄ have been widely applied for medical and environmental dosimetry. Taking this fact into account we have synthesized Na₆Mg(SO₄)₄ doped with Ce and Tb by wet chemical method. The prepared phosphor was characterized by XRD, FTIR, photoluminescence (PL) and thermoluminescence. For TL study, the phosphor is irradiated with γ-rays from ⁶⁰Co source. For studying luminescence properties, the prepared phosphor was annealed at different temperatures and effects of these annealing temperatures on Na₆Mg(SO₄)₄ samples are investigated and quantified. The changes in the glow curve and PL emission spectrum are also investigated as a function of annealing temperature and the annealing temperature was optimized. For calculation of trapping parameters various methods such as peak shape (PS) method, initial rise (IR) method, various heating rate (VHR) method, and computerized glow curve deconvolution (CGCD) are employed.