Mott transition and suppression of orbital fluctuations in orthorhombic 3d1 perovskites -: art. no. 176403

被引:408
作者
Pavarini, E
Biermann, S
Poteryaev, A
Lichtenstein, AI
Georges, A
Andersen, OK
机构
[1] Univ Pavia, INFM, I-27100 Pavia, Italy
[2] Univ Pavia, Dipartimento Fis A Volta, I-27100 Pavia, Italy
[3] Ecole Polytech, Ctr Phys Theor, F-91128 Palaiseau, France
[4] Univ Nijmegen, NSRIM, NL-6525 ED Nijmegen, Netherlands
[5] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
基金
美国国家科学基金会;
关键词
D O I
10.1103/PhysRevLett.92.176403
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Using t(2g) Wannier functions, a low-energy Hamiltonian is derived for orthorhombic 3d(1) transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for noncubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO3-type distortions) is found to suppress orbital fluctuations in LaTiO3 and even more in YTiO3, and to favor the transition to the insulating state.
引用
收藏
页码:176403 / 1
页数:4
相关论文
共 35 条
[1]   Direct observation of orbital ordering in YTiO3 by means of the polarized neutron diffraction technique [J].
Akimitsu, J ;
Ichikawa, H ;
Eguchi, N ;
Miyano, T ;
Nishi, M ;
Kakurai, K .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2001, 70 (12) :3475-3478
[2]   Third-generation muffin-tin orbitals [J].
Andersen, OK ;
Saha-Dasgupta, T ;
Ezhov, S .
BULLETIN OF MATERIALS SCIENCE, 2003, 26 (01) :19-26
[3]   Muffin-tin orbitals of arbitrary order [J].
Andersen, OK ;
Saha-Dasgupta, T .
PHYSICAL REVIEW B, 2000, 62 (24) :16219-16222
[4]   First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory [J].
Anisimov, VI ;
Poteryaev, AI ;
Korotin, MA ;
Anokhin, AO ;
Kotliar, G .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (35) :7359-7367
[5]   Crystal and magnetic structure of LaTiO3:: Evidence for nondegenerate t2g orbitals -: art. no. 060401 [J].
Cwik, M ;
Lorenz, T ;
Baier, J ;
Müller, R ;
André, G ;
Bourée, F ;
Lichtenberg, F ;
Freimuth, A ;
Schmitz, R ;
Müller-Hartmann, E ;
Braden, M .
PHYSICAL REVIEW B, 2003, 68 (06)
[6]   A HIGH-RESOLUTION NEUTRON-DIFFRACTION STUDY OF THE PEROVSKITE LATIO3 [J].
EITEL, M ;
GREEDAN, JE .
JOURNAL OF THE LESS-COMMON METALS, 1986, 116 (01) :95-104
[7]   Mott transition at large orbital degeneracy: Dynamical mean-field theory [J].
Florens, S ;
Georges, A ;
Kotliar, G ;
Parcollet, O .
PHYSICAL REVIEW B, 2002, 66 (20) :1-13
[8]   Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model [J].
Fresard, R ;
Kotliar, G .
PHYSICAL REVIEW B, 1997, 56 (20) :12909-12915
[9]   DOPING-INDUCED CHANGES IN THE ELECTRONIC-STRUCTURE OF LAXSR1-XTIO3 - LIMITATION OF THE ONE-ELECTRON RIGID-BAND MODEL AND THE HUBBARD-MODEL [J].
FUJIMORI, A ;
HASE, I ;
NAKAMURA, M ;
NAMATAME, H ;
FUJISHIMA, Y ;
TOKURA, Y ;
ABBATE, M ;
DEGROOT, FMF ;
CZYZYK, MT ;
FUGGLE, JC ;
STREBEL, O ;
LOPEZ, F ;
DOMKE, M ;
KAINDL, G .
PHYSICAL REVIEW B, 1992, 46 (15) :9841-9844
[10]   Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions [J].
Georges, A ;
Kotliar, G ;
Krauth, W ;
Rozenberg, MJ .
REVIEWS OF MODERN PHYSICS, 1996, 68 (01) :13-125