Theoretical prediction of a strongly correlated Dirac metal

Recently, the most intensely studied objects in the electronic theory of solids have been strongly correlated systems and graphene. However, the fact that the Dirac bands in graphene are made up of sp(2) electrons, which are subject to neither strong Hubbard repulsion U nor strong Hund's rule coupling J, creates certain limitations in terms of novel, interaction-induced physics that could be derived from Dirac points. Here we propose GaCu3(OH)6Cl2 (Ga-substituted herbertsmithite) as a correlated Dirac-Kagome metal combining Dirac electrons, strong interactions and frustrated magnetic interactions. Using density functional theory, we calculate its crystallographic and electronic properties, and observe that it has symmetry-protected Dirac points at the Fermi level. Its many-body physics is diverse, with possible charge, magnetic and superconducting instabilities. Through a combination of various many-body methods we study possible symmetry-lowering phase transitions such as Mott-Hubbard, charge or magnetic ordering, and unconventional superconductivity, which in this compound assumes an f-wave symmetry.

[1]  R. Colman,et al.  Magnetic and Crystallographic Studies of Mg-Herbertsmithite, γ-Cu3Mg(OH)6Cl2-A New S = 1/2 Kagome Magnet and Candidate Spin Liquid , 2011 .

[2]  R. Valentí,et al.  First-principles determination of Heisenberg Hamiltonian parameters for the spin-(1)/(2) kagome antiferromagnet ZnCu 3 (OH) 6 Cl 2 , 2013, 1303.1310.

[3]  P. Anderson The Resonating Valence Bond State in La2CuO4 and Superconductivity , 1987, Science.

[4]  P. Hirschfeld,et al.  Gap symmetry and structure of Fe-based superconductors , 2011, 1106.3712.

[5]  F. Becca,et al.  Vanishing spin gap in a competing spin-liquid phase in the kagome Heisenberg antiferromagnet , 2013, 1311.5038.

[6]  Antoine Georges,et al.  Rotationally invariant slave-boson formalism and momentum dependence of the quasiparticle weight , 2007, 0704.1434.

[7]  W. Hanke,et al.  Functional renormalization group for multi-orbital Fermi surface instabilities , 2013, 1310.6191.

[8]  J. Sethna,et al.  Topology of the resonating valence-bond state: Solitons and high-Tc superconductivity. , 1987, Physical review. B, Condensed matter.

[9]  P. Csavinszky Thomas-Fermi dielectric screening in semiconductors , 1980 .

[10]  A. I. Lichtenstein,et al.  Continuous-time quantum Monte Carlo method for fermions , 2005 .

[11]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[12]  Y. Nagaoka Ferromagnetism in a Narrow, Almost Half-Filled s Band , 1966 .

[13]  R. Thomale,et al.  Unconventional fermi surface instabilities in the kagome Hubbard model. , 2012, Physical review letters.

[14]  R. Nandkishore,et al.  Superconductivity of disordered Dirac fermions , 2013, 1302.5113.

[15]  Daniel G. Nocera,et al.  Fractionalized excitations in the spin-liquid state of a kagome-lattice antiferromagnet , 2012, Nature.

[16]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[17]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[18]  Patrick A. Lee,et al.  An End to the Drought of Quantum Spin Liquids , 2009 .

[19]  R. Moessner,et al.  Semi-classical spin dynamics of the antiferromagnetic Heisenberg model on the kagome lattice , 2014, 1403.7903.

[20]  K. Koepernik,et al.  Tight-binding models for the iron-based superconductors , 2009, 0905.4844.

[21]  Philip W. Anderson,et al.  Resonating valence bonds: A new kind of insulator? , 1973 .

[22]  Simeng Yan,et al.  Spin-Liquid Ground State of the S = 1/2 Kagome Heisenberg Antiferromagnet , 2010, Science.

[23]  Harris,et al.  Possible Néel orderings of the Kagomé antiferromagnet. , 1992, Physical review. B, Condensed matter.

[24]  I. I. Mazin,et al.  Correlated metals and the LDA+U method , 2002, cond-mat/0206548.

[25]  J. Zak,et al.  Topologically unavoidable points and lines of crossings in the band structure of solids , 2002 .

[26]  P. Mendels,et al.  Quantum kagome antiferromagnet : ZnCu3(OH)6Cl2 , 2010, 1107.3038.

[27]  R. Valentí,et al.  Prospect of quantum anomalous Hall and quantum spin Hall effect in doped kagome lattice Mott insulators , 2015, Scientific Reports.

[28]  Helmut Eschrig,et al.  FULL-POTENTIAL NONORTHOGONAL LOCAL-ORBITAL MINIMUM-BASIS BAND-STRUCTURE SCHEME , 1999 .

[29]  Kazuo Ueda,et al.  Phenomenological theory of unconventional superconductivity , 1991 .

[30]  Raik Suttner,et al.  Renormalization group analysis of competing quantum phases in the J1-J2 Heisenberg model on the kagome lattice , 2013, 1303.0579.

[31]  R. Thomale,et al.  Sublattice interference in the kagome Hubbard model , 2012, 1206.6539.

[32]  Li,et al.  Spin-rotation-invariant slave-boson approach to the Hubbard model. , 1989, Physical review. B, Condensed matter.

[33]  MULTIBAND GUTZWILLER WAVE FUNCTIONS FOR GENERAL ON-SITE INTERACTIONS , 1997, cond-mat/9712240.

[34]  B. M. Fulk MATH , 1992 .

[35]  M. Salmhofer,et al.  Functional renormalization group approach to correlated fermion systems , 2011, 1105.5289.

[36]  Wan-Sheng Wang,et al.  Competing electronic orders on kagome lattices at van Hove filling , 2012, 1208.4925.

[37]  Wen,et al.  Mean-field theory of spin-liquid states with finite energy gap and topological orders. , 1991, Physical review. B, Condensed matter.

[38]  W. Hanke,et al.  Competing many-body instabilities and unconventional superconductivity in graphene , 2011, 1109.2953.