Optical properties of Nb doped SrTiO3 from first principles study

The electronic and optical properties of Nb doped SrTiO₃ are studied by ab initio linear muffin-tin orbital method in the atomic sphere approximation. The equilibrium lattice constants of SrTi_1−xNb_xO₃ with x=0.0, 0.25 and 0.5 are found by minimization of the total energy curves. The computated lattice constants are in good agreement with experimental data. Our electronic band calculation shows that the Fermi level of SrTi_1−xNb_xO₃ with x≥0.125 moves into the conduction bands and the system shows metallic behavior. The numerical results indicate that the Nb impurity atoms would lead to the distortion of the band edges. The complex dielectric function of SrTiO₃ and Nb doped SrTiO₃ are calculated using the random-phase approximation. The doping effect on the optical properties of SrTi_1−xNb_xO₃ is discussed.     

Eu2－xPbxRu2O7中的金属-绝缘体相变和自旋玻璃态行为

通过对Eu_2-xPb_xRu₂O₇(x=0.0, 0.2, 0.4, 0.6, 0.8, 1.0和1.8)系列样品的结构、电阻和磁化率的观测，结果发现，随着Pb替代浓度x值的增加，样品的电阻率逐渐减小，系统在x=0.8附近发生了金属-绝缘体(M-I)相变；Ru⁴⁺的局域磁矩及其自旋玻璃冻结温度T_G也随之降低. 在该体系中，Pb²⁺对Eu³⁺的部分替代使样品中载流子浓度增加，Pb的6p能带与Ru 4d电子的T_2g能带混合，能带得以拓宽，Ru 4d电子的巡游性增强，导致该体系物性的系列变化. 关键词： 自旋几何受挫 2-xPb_xRu₂O₇体系')" href="#">Eu_2-xPb_xRu₂O₇体系 金属-绝缘体相变 自旋玻璃态     

Evidence of local structural transition during oxidation process of RBCO epitaxial films using time resolved reflexafs measurements

We report results of a time resolved X-ray Absorption Spectroscopy (XAS) experiment on the oxidation process of epitaxial Y₁(Nd_0.05Ba_1.95)Cu₃O_x superconducting thin films. For the first time Cu K-edge XAS technique has been used to explore local structural changes around the Cu ions during the oxidation process of a high critical temperature superconducting film. The results show that during the oxygenation of a tetragonal Y₁(Nd_0.05Ba_1.95)Cu₃O_x additional local transitions appear in the orthorhombic I phase, which are not linked to long range order transformations as shown by in situ X-ray diffraction experiment. New questions concerning the dynamic microscopic process leading to the oxygenation and eventually to superconductivity of the complex R_1+xBa_2-xCu₃O_x (R = Y or rare earth) compounds arose from these results. Received 21 December 2001 Published online 25 June 2002     

Induced ferromagnetism and colossal magnetoresistance by Ir-doping in Pr 1 - x Ca x MnO 3

The doping of the manganese site by iridium (up to 15%) in the small A cation manganites Pr_1-xCa_xMnO₃ ( 0.4 ? x ? 0.8), has been investigated as a new method to suppress charge-ordering and induce CMR effects. Ir doping leads to ferromagnetism and to insulator to metal transitions, with high transition temperatures reaching 180 K and CMR ratio in 7 T as large as 10⁴. The efficiency with which iridium induces ferromagnetism and CMR is compared to previous results obtained with other substitutions (Ru, Rh, Ni, Cr...). The ionic radius of the foreign cations and their mixed-valencies are found to be the main parameters governing the ability to collapse the charge-ordered state. Received 14 May 2001 and Received in final form 2 July 2001     

The electronic structure of the doped one-dimensional transition metal oxide Y 2 - x Ca x BaNiO 5 studied using X-ray absorption

A strong anisotropic distribution of the holes in Ni 3 d and O 2 p orbitals is observed in the polarization dependent O 1 s and Ni 2 p _3/2 X-ray absorption spectroscopy of the linear-chain nickelate Y_2-xCa_xBaNiO₅ (x = 0, 0.05, 0.1, 0.2), which demonstrates the one-dimensional nature of the electronic state in these compounds. The holes introduced by Ca-doping occupy both O 2 p and Ni 3 d orbitals along the NiO₅ chains. By comparing the experimental Ni 2 p _3/2 absorption spectra of Y_2-xCa_xBaNiO₅ to those from charge transfer multiplet calculations we can derive the orbital character of the additional holes to be of ∼60% O2 p and ∼40% Ni 3 d. Received 7 January 2002     

Phase diagram of the Mott transition in a two-band Hubbard model in infinite dimensions

The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory recently developed by Bulla and Potthoff. The phase boundary of the metal-insulator transition is obtained analytically as a function of the on-site Coulomb interaction at the d-orbital, the charge-transfer energy between the d- and p-orbitals and the hopping integrals between p-d, d-d and p-p orbitals. The result is in good agreement with the numerical results obtained from the exact diagonalization method. Received 5 October 2000 and Received in final form 8 December 2000     

Ferromagnetism in lacunar perovskite manganites Pr 0.7 Sr 0.3 - x x MnO 3 and Pr 0.7 - x x Sr 0.3 MnO 3

Deficiency effects in the A site upon the structural, magnetic and electrical properties in the lacunar perovskite manganite oxides Pr_0.7Sr_{0.3-x x}MnO₃ ( 0 ? x ? 0.3) and Pr_{0.7-x x}Sr_0.3MnO₃ ( 0 ? x ? 0.23) have been investigated. This study focuses on the different parameters which govern the magnetic and electrical properties in such samples. The powder X-ray diffraction patterns for all samples could be indexed either with a rhombohedral perovskite structure and R c space group for x ? 0.2 in strontium deficient samples and for x ? 0.1 for praseodymium deficient ones. For other values of x the samples could be indexed in the orthorhombic structure with Pbnm space group. Magnetic and electrical investigations show that praseodymium and strontium vacancies do not have similar effects on the lacunar compounds. Magnetization measurements versus temperature show that all our samples exhibit a magnetic transition when the temperature decreases. All the praseodymium deficient samples exhibit a paramagnetic-ferromagnetic transition when the temperature decreases while the strontium deficient ones exhibit this transition only for low x values. The magnetic transition temperature shifts to lower values as the strontium deficiency increases (from 265 K for x = 0 to 90 K for x = 0.3) and to higher values with the praseodymium deficiency increase (from 265 K for x = 0 to 315 for x = 0.23). Resistivity measurements as a function of temperature show a semiconducting-metallic transition for all x values in the praseodymium lacunar samples and only for low x values ( 0 ? x ? 0.1) in the strontium lacunar ones when the temperature decreases. Received 12 April 2000 and Received in final form 8 January 2001     

Preparation, magnetoresistance and magnetocaloric effect of two-layered perovskite La 2.5- x K 0.5+ x Mn 2 O 7+δ

Polycrystalline two-layered perovskite La_2.5-xK_0.5+xMn₂O _{7 + δ} (0 < x < 0.5) samples have been prepared by a modified sol-gel method and their magnetoresistance and magnetocaloric effects have been studied. A large deviation between the metal-insulator (MI) transition temperature (T _ρ ) and the magnetic transition temperature (T_C) is observed. Large magnetoresistance (MR) effects with Δρ/ρ of ∼40% at 12 kOe are obtained in wide temperature ranges. The maximum of the magnetic entropy change peaks at its Curie temperature (T_C), far above its MI transition temperature (T _ρ ). The large magnetic entropy change (∼1.4 J/kg.K) is obtained in the sample La_2.5-xK_0.5+xMn₂O _{7 + δ} (x = 0.35) upon 10 kOe applied magnetic field. Received 2 May 2002 / Received in final form 1st October 2002 Published online 19 December 2002 RID="a" ID="a"e-mail: wzhong@ufp.nju.edu.cn     

Magnetic interaction in Mg, Ti, Nb doped manganites

An effect of Mn substitution with Me=Mg²⁺, Ti⁴⁺, Nb⁵⁺ in manganites has been investigated by preparing La_0.7Sr_0.3(Mn_1-xMe_x)O₃ and La_1-xSr_x(Mn_{1 - x/2}Nb_x/2)O₃ series. It was established that substitution of manganese with magnesium up to x = 0.16 leads to a collapse of a long-range ferromagnetic order whereas La_0.7Sr_0.3(Mn ^{3 +} _0.85Nb ^{5 +} _0.15)O₃ is ferromagnet with T _C = 123 K and exhibits a large magnetoresistance below Curie point despite an absence of four-valent manganese. Hypothetical magnetic phase diagrams are constructed for La_0.7Sr_0.3(Mn_1-xMe_x)O₃ and La_1-xSr_x(Mn_{1 - x/2}Nb_x/2)O₃. Our results show that Mn³⁺-O-Mn³⁺ exchange interaction is ferromagnetic in the orbitally disordered manganites as well as an increase of Mn⁴⁺ content above 50% from a total amount of manganese ions leads to formation of a spin glass state due to a competition between antiferromagnetic Mn⁴⁺-O-Mn⁴⁺ and ferromagnetic Mn³⁺-O-Mn⁴⁺(Mn³⁺) superexchange interactions. Received 24 January 2002 Published online 9 July 2002     

Band gaps and charge distribution in quasi-binary (GaSb) (InAs) crystals

Pseudopotential investigation of energy band gaps and charge distribution in quasi-binary (GaSb)_1-x(InAs)_x crystals has been reported. To the best of our knowledge, there had been no reported theoretical work on these materials. In agreement with experiment, the quasi-binary crystals of interest showed a significant narrowing of the optical band gap compared to the conventional Ga_xIn_1-xAs_ySb_1-y quaternary alloys (with x = 1 - y). Moreover, the absorption at the optical gaps indicated that (GaSb)_1-x(InAs)_x is a direct Γ to Γ band-gap semiconductor within a whole range of the x composition. The information derived from the present study predicts that the band gaps cross very important technological spectral regions and could be useful for thermophotovoltaic applications. Received 30 August 2002 Published online 1st April 2003 RID="a" ID="a"Present address: Physics Department, University of M'sila, 28000 M'sila, Algeria e-mail: N_Bouarissa@yahoo.fr     

Comparison study of energy bands and Wannier-Mott excitons in mixed Zn(P As ) and Zn Cd P crystals

Excitonic absorption, reflection and photoluminescence spectra of mixed Zn(P_1-xAs_x)₂ crystals over the full range of x ( 0 ? x ? 1) and Zn_1-xCd_xP₂ crystals at 0 ? x ? 0.05 have been studied at low temperatures (1.8 K). The decrease of the energy gap in Zn(P_1-xAs_x)₂ at the increase of x occurs slightly sublinearly. The rydbergs of excitonic series in this crystals decrease as well, and the dependences Ry ( x ) for all series are strongly superlinear at small x. In Zn_1-xCd_xP₂ crystals the energy gap and rydbergs decrease at the increase of x (at 0 ? x ? 0.05) as well. The dependences of E_g and Ry on x are considerably stronger in Zn(P_1-xAs_x)₂ than in Zn_1-xCd_xP₂. At the increase of x the half-width of excitonic absorption lines increases monotonically in both type crystals that is evidence of the increasing role of fluctuations of crystal potential. Received 13 March 2002 Published online 9 July 2002     

Magnetization and resistivity steps in the phase separated PrCaMn NiO manganites

The low temperature magnetic and transport properties of the Pr_0.5Ca_0.5Mn_1-xNi_xO₃ manganites ( 0≤ x ≤0.1) have been investigated. The presence of Ni hinders the charge and orbital ordering observed in Pr_0.5Ca_0.5MnO₃ and favors the creation of ferromagnetic regions, leading to phase separation. The ferromagnetic fractions induced by the Ni substitution have been estimated from magnetization measurements, they are large and reach 40% for 4% of Ni. Steps are observed in the M ( H ) and ρ( H ) curves of all the samples at T < 5 K. They are similar to the steps observed in Pr_0.5Ca_0.5Mn_1-xM_xO₃, where M is a non magnetic cation (Mg²⁺, Ga³⁺,...), and for which the ferromagnetic fractions are very small (less than 2%), however, their appearance is restricted to lower temperatures (T < 5 K) with Ni dopant than with non magnetic cations. This study shows that steps can be observed in a wide range of phase-separated systems, even when the ferromagnetic fraction is very large. Received 5 April 2002 / Received in final form 8 July 2002 Published online 14 October 2002 RID="a" ID="a"e-mail: antoine.maignan@ismra.fr     

Structural stability and structural imitation of (M = Mn,Mo, Nb,Ti, V,Al, Cr,Ni and Si)

The structural stability of La₂Co_17-xM_x (M = Mn, Mo, Nb, Ti, V, Al, Cr, Ni and Si) based on the interatomic potential has been studied. The calculated site preference of the third element M is found to be the 6c site, which is in agreement with the experiments. In the calculations, if the crystal cohesive energy of La₂Co₁₆Mn is taken as the highest one in the crystallization of La₂Co_17-xM_x, the lowest content x of the third element M (M = Mn, Mo, Nb, Ti and V) required to stabilize La₂Co_17-xM_x, is near that found in the experiments. The differences of the cell parameters between the calculated and the experimental values are less than 0.4%. The differences of the atomic parameters for Co (or M) between the calculated and the experimental values are about or even smaller than 1%, and that of La is about 3%. Because the energies of La(Co_1-xAl_x)₁₃ are lower than those of La₂(Co_1-xAl_x)₁₇, La₂(Co_1-xAl_x)₁₇ could not be formed in the experiments. In the calculations, with either a range of deformation of the structure or the reconstruction of the initial structure La₂Co₁₇ from LaCo₅, the same results including the cohesive energy curves and the crystallographic parameters can be retrieved after the action of the interatomic potentials. Received 1st November 2002 / Received in final form 17 February 2003 Published online 23 May 2003 RID="a" ID="a"e-mail: hchang@aphy.iphy.ac.cn     

Optical study of RE 1 + x Ba 2 - x Cu 3 O 6 (RE = Nd, Sm) aaand YBa 2 Cu 3 O 6 in the mid infrared range

Infrared reflectance, and transmission measurements as well as Raman scattering have been used to study the RE_1+xBa_2-xCu₃O₆ (RE = Nd, Sm) and YBa₂Cu₃O₆ absorption bands in the 1100-1500 cm^-1 infrared range as a function of temperature and beam polarization. In addition to two-phonon absorption between 1100 and 1170 cm^-1, we observe excitations around 1400 cm^-1, occurring in oxygen rich enclosures within the samples, and assign them to an excitation involving two-phonons plus the 270 cm^-1 local mode related to Cu-O broken chains. Thus, the previously reported possible magnetic origin of the 1436 cm^-1 sharp absorption band in YBa₂Cu₃O₆ is contested. Received 14 February 2001 and Received in final form 12 April 2001     

Orbital-selective Mott-insulator transition in Ca 2 - x Sr x RuO 4

The electronic structures of the metallic and insulating phases of the alloy series Ca_2-xSr_xRuO₄ ( 0 ? x ? 2) are calculated using LDA, LDA+U and Dynamical Mean-Field Approximation methods. In the end members the groundstate respectively is an orbitally non-degenerate antiferromagnetic insulator (x = 0) and a good metal (x = 2). For x > 0.5 the observed Curie-Weiss paramagnetic metallic state which possesses a local moment with the unexpected spin S = 1/2, is explained by the coexistence of localized and itinerant Ru-4d-orbitals. For 0.2 < x < 0.5 we propose a state with partial orbital and spin ordering. An effective model for the localized orbital and spin degrees of freedom is discussed. The metal-insulator transition at x = 0.2 is attributed to a switch in the orbital occupation associated with a structural change of the crystal. Received 27 July 2001     

Charge states of transition metal in “Cr, Co and Ni” doped Ln0.5Ca0.5MnO3 CMR manganites

The XAS study at Cr, Co, Ni and Mn K-edges was performed for the doped CMR manganites Ln_0.5Ca_0.5Mn_1-xB_xO₃ with Ln=La, Nd, Sm and B= Cr, Co, Ni (), on the samples that were studied previously for their ferromagnetic-metallic to antiferromagnetic-insulator transition. We observed that the formal charges of the doping elements are Ni²⁺, Co²⁺ and Cr³⁺. It is also evidenced that the average formal charge of the manganese is increased after doping, in agreement with the charge compensation keeping “O₃” stoichiometry. These results suggest that the doping elements participate directly to the band structure. Received: 9 January 1998 / Received in final form: 6 April 1998 / Accepted: 7 April 1998     

Optical investigation of the quasi two-dimensional monophosphate tungsten bronzes K x P 4 W 8 O 32 (x = 0 - 1.57)

The potassium doped monophosphate tungsten bronzes K_xP₄W₈O₃₂ are two-dimensional metals which show a metal-to-metal transition at a critical temperature which depends on the doping level. The metal-to-metal transition is accompanied by the formation of a commensurate charge density wave with wave vector (π/b,0) which is independent of the doping level. Undoped P₄W₈O₃₂, on the other hand, has two metal-to-metal transitions which are connected to the formation of incommensurate charge density waves. We measured the infrared reflectivity of the series K_xP₄W₈O₃₂ (x = 0 - 1.57) in the spectral range from 100 to 10 000 cm^-1 for room temperature and well below the critical temperature. Polarization-dependent infrared spectra find a two-dimensional behavior in the normal and the charge density wave state and show signatures of hybridization between one- and two-dimensional conduction bands. In undoped P₄W₈O₃₂ the essentials of the charge density wave state can be understood from the nesting vectors of the calculated Fermi surface and two gaps are observed in the infrared spectra. The gap sizes are a factor of about 2.5 bigger than the predictions from mean-field theory in the weak-coupling limit which suggests medium- or strong electron-phonon coupling. For potassium doped K_xP₄W₈O₃₂ one gap is observed in the charge density wave state. The energetics of the charge density formation may be dominated by the energy required for the lattice modulation. Received 27 April 2001 and Received in final form 21 September 2001     

Insulator-metal transition shift related to magnetic polarons in La<Subscript>0.67-x</Subscript>Y<Subscript>x</Subscript>Ca<Subscript>0.33</Subscript>MnO<Subscript>3</Subscript>

The magnetic transport properties have been measured for La_0.67-xY_xCa_0.33MnO₃ ( 0 ⩽ x ⩽ 0.14) system. It was found that the transition temperature T _p almost linearly moves to higher temperature as H increases. Electron spin resonance confirms that above T _p , there exist ferromagnetic clusters. From the magnetic polaron point of view, the shift of T _p vs. H was understood, and it was estimated that the size of the magnetic polaron is of 9.7 ∼ 15.4 ? which is consistent with the magnetic correlation length revealed by the small-angle neutron-scattering technique. The transport properties at temperatures higher than T _p conform to the variable-range hopping mechanism. Received 27 August 2002 / Received in final form 2 December 2002 Published online 14 March 2003     

Ground-state properties of LiV2O4 and Li1-xZnx(V1-yTiy)2O4

We present susceptibility, microwave resistivity, NMR and heat-capacity results for Li_1-xZn_x(V_1-yTi_y)₂O₄ with 0 ? x ? 0.3 and 0 ? y ? 0.3. For all doping levels the susceptibility curves can be fitted with a Curie-Weiss law. The paramagnetic Curie-Weiss temperatures remain negative with an average value close to that of the pure compound Θ≈ - 36 K. Spin-glass anomalies are observed in the susceptibility, heat-capacity and NMR measurements for both type of dopants. From the temperature dependence of the spin-lattice relaxation rate we found critical-dynamic behavior in the Zn doped compounds at the freezing temperatures. For the Ti-doped samples two successive freezing transitions into disordered low-temperature states can be detected. The temperature dependence of the heat capacity for Zn-doped compounds does not resemble that of canonical spin glasses and only a small fraction of the total vanadium entropy is frozen at the spin-glass transitions. For pure LiV₂O₄ the spin-glass transition is completely suppressed. The temperature dependence of the heat capacity for LiV₂O₄ can be described using a nuclear Schottky contribution and the non-Fermi liquid model, appropriate for a system close to a spin-glass quantum critical point. Finally an ( x / y , T )-phase diagram for the low-doping regime is presented. Received 16 March 2001 and Received in final form 30 October 2001     

Electronic structure and magnetism of disordered bcc Fe alloys

We study the electronic structure and magnetic properties of disordered bcc Co_xFe_1-x, Cr_xFe_1-x and Mn_xFe_1-x alloys in their ferromagnetic phases using the Augmented Space Recursion (ASR) technique coupled with the tight-binding linearized muffin tin orbital (TB-LMTO) method. We calculate the density of states and magnetic moment of these alloys to show the variation upon alloying Fe with the other neighbouring 3d transition metals using arguments based on charge transfer, exchange splitting and hybridization effects. Received 10 April 2001 and Received in final form 15 August 2001