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electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

Chinese Physics B 2017年第1期26卷 375-385页

作者： A Dahani H Alamri B Merabet A Zaoui S Kacimi A Boukortt M Bejar Laboratoire de Physique Computationnelle des Materiaux Universite Dfillali Liabes de Sidi Bel-Abbes Sidi Bel-Abbes 22000 Algeria Universite Moulay Tahar Faculte de Technologie Saida 20000 Algeria Umm AI-Qura University Physics Department-University College Makkah Saudi Arabia Universite Mustapha Stambouli Faculte de Technologie Mascara 29000 Algeria Elaboration Characterization Physico-Mechanics of Materials and Metallurgical Laboratory ECP3M Faculty of Sciences and Technology Abdelhamid Ibn Badis University of Mostaganem Mostaganem 27000 Algeria Laboratoire de Physique Appliquee Faculte des Sciences Universite de Sfax Sfax 3000 Tunisia

The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

关键词： DFT+U+SO strongly correlated electron systems magnetism rare earth gallates perovskites

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引用

Journal of Rare Earths 2018年第10期36卷 1106-1111页

作者： Sardar Ahmad M.Shafiq Rashid Ahmad S.Jalali-Asadabadi Iftikhar Ahmad Department of Chemistry University of Malakand Center for Computational Materials Science University of Malakand Department of Physics Abbottabad University of Science and Technology Department of Physics Faculty of SciencesUniversity of Isfahan

In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au（Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu） in cubic structure,using PF-LAPW method within the density functional theory. Structural properties of these intermetallics were investigated by treating the exchange-correlation potential with the GGA-PBE, GGA-PBEsol and GGA ＋ U. The effectiveness of the U for the structural properties as compared to other methods confirms the strong correlated nature of these compounds and the calculated lattice constants endorse the divalency of Yb. The results demonstrate the stable cubic CsCl structure of these compounds. Bulk modulus, Young＇s modulus, shear modulus, B/G ratio, Cauchy pressure, Poisson＇s ratio, anisotropic ratio,Kleinman parameters and Lame＇s coefficients were studied using the PBEsol to evaluate their importance in various types of engineering applications. The most prominent features of these compounds are their ductility, very high melting points, resistance to corrosion, and anisotropic nature.

关键词： strongly correlated electron systems Rare-earth monoaurides Mechanical properties Ab-initio calculation

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Scaling behavior of the thermopower of the archetypal heavy-fermion metal YbRh2Si2

引用

Frontiers of physics 2016年第2期11卷 89-95页

作者： V. R. Shaginyan A. Z. Msezane G. S. Japaridze K. G. Popov J. W. Clark V. A. Khodel Petersburg Nuclear Physics Institute NRC Kurchatov Institute Gatchina 188300 Russia Clark Atlanta University Atlanta GA 30314 USA Komi Science Center Ural Division RAS Syktyvkar 167982 Russia Department of Physics St. Petersburg State University Russia McDonnell Center for the Space Sciences 8J Department of Physics Washington University St. Louis MO 63130 USA Centro de Ciencias Matemdticas Universidade de Madeira 9000-390 Funchal Madeira Portugal Russian Research Center Kurchatov Institute Moscow 123182 Russia

We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion （HF） metal YbRh2Si2 under the application of magnetic field B at temperature T. We show that the same scaling is demonstrated by different HF compounds such as/3-YbA1B4 and the strongly correlated layered cobalt oxide [BiBa0.66K0.3602]CoO2. Using YbRh2Si2 as an example, we demonstrate that the scaling behavior of SIT is violated at the antiferromagnetic phase transition, while both the residual resistivity Po and the density of states, N, experience jumps at the phase transition, causing the thermopower to make two jumps and change its sign. Our elucidation is based on flattening of the single-particle spectrum that profoundly affects Po and N. To depict the main features of the SIT behavior, we construct a T-B schematic phase diagram of YbRh2Si2. Our calculated SIT for the HF compounds are in good agreement with experimental facts and support our observations.

关键词： thermoelectric and thermomagnetic effects quantum phase transition flat bands,non-Fermi-liquid states strongly correlated electron systems heavy fermions

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