Higashi, Keisuke Yamaguchi, Tatsuya Takahashi, Yoshihiro Hariki, Atsushi
Published in
Journal of Physics: Condensed Matter
Motivated by recent hard x-ray photoemission spectroscopy (XPS) experiment for trivalent Fe oxides Sr2FeMoO6 (ferrimagnetic correlated metal) and LaFeO3 (antiferromagnetic Mott insulator) (Phuyal et al 2021 J. Phys. Chem. C 125 11249–56), we present a theoretical analysis of the Fe 2p core-level spectra using a computational method based on local d...
a., blaise
We report the results from self-consistent calculations of electronic, transport, and bulk properties of beryllium sulfide (BeS) in the zinc-blende phase, and employed an ab-initio local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). We obtained the ground state properties of zb-BeS with the Bagayoko, Zh...
Zhang, Qian
To understand strongly correlated systems, we must confront the many-body problem. This is practically impossible for the ab-initio Hamiltonian. To make such studies feasible it is, thus, crucial to construct model Hamiltonians that are as simple as possible, so they can be solved, while containing still enough details to be material-specific. Our ...
Da Pieve, Fabiana Di Matteo, Sergio Rangel, T. Giantomassi, M. Lamoen, D. Rignanese, G.-M. Gonze, X.
Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections ([email protected]+U)...
Arnaud, Brice Giret, Y.
By means of first principles calculations, we compute the effective electron-phonon coupling constant G0 governing the electron cooling in photoexcited bismuth. G0 strongly increases as a function of electron temperature, which can be traced back to the semimetallic nature of bismuth. We also use a thermodynamical model to compute the time evolutio...
Zhang, ZhiYa Wang, YuHua
Published in
Chinese Science Bulletin
Undoped and Eu3+-doped Sr2Mg1−xZnxSi2O7 (0 ⩽ x ⩽ 1) powder crystals were obtained by conventional solid-state reaction. X-ray diffraction, inductively coupled plasma analysis, and Fourier transform infrared spectroscopy results implied that a complete solid-solution formed between Sr2MgSi2O7 and Sr2ZnSi2O7 as well as local structural adjustment. Ex...
Reschke, S. Kohlhoff, J. Grüne, M.
Moderne Werkstoffforschung nutzt immer intensiver rechnergestützte theoretische Simulationsverfahren. Dabei geht es wesentlich um die Herstellung von Zusammenhängen zwischen dynamischen Vorgängen auf atomarer Ebene und den schließlich resultierenden makroskopischen Eigenschaften eines Werkstoffs. Über die letzten zwanzig Jahre sind Simulationen auf...
ting-ting), tt wang (wang wen-long), (li zhang-hui), zh chen (chen ling), l miao (miao
The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the corre...
jing), j wang (wang ying), y liu (liu you-cheng), (li
The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into ...
Penna, Michele Marnetto, Alberto Bertazzi, Francesco Bellotti, Enrico Goano, Michele
Published in
Journal of Electronic Materials
Two alternative approximations of the electronic structure of CdTe and HgTe are proposed, both suited to the needs of accuracy and numerical efficiency of full-band carrier transport simulation: a local empirical pseudopotential (EPM) parametrization including relativistic corrections, and an original full-Brillouin-zone (FBZ) \documentclass[12pt]{...
