Prediction of an undimerized, insulating, antiferromagnetic ground state in halogen-bridged linear-chain Ni compounds.

نویسندگان

  • Anisimov
  • Albers
  • Wills
  • Alouani
  • Wilkins
چکیده

A parameter-free, mean-field, multi-orbital Hubbard model with nonspherical Coulomb and exchange interactions, implemented around all-electron local-density approximation (LDA) calculations, correctly predicts the band-gap energy, the absence of dimerization, and the antiferromagnetic ground state of halogen-bridged linear-chain Ni compounds. This approach also reproduces the insulating ground state and dimerization in PtX linear-chain compounds in agreement with experiment and previous calculations.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Tuning of the CDW in the Halogen-Bridged Transition-Metal Linear-Chain Compounds

Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain (MX) compounds. The strength of the CDW can be understood in terms of a two band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transi...

متن کامل

ESR studies on the ground state properties of S = 1 antiferromagnetic chain systems

We performed electron spin resonance (ESR) measurements on two kinds of nickel chain compounds doped with nonmagnetic Zn2+ ions, Ni(333-tet)( -NO2)(ClO4) (333-tet=bis-(3-aminopropyl)-1,3-propanediamine) abbreviated as NTENP and Ni(1,3-pn)2( -NO2)(ClO4) (1,3-pn=1,3-propanediamine) abbreviated as NINO which are regarded as a spin (S) one Heisenberg antiferromagnetic bond alternating chain and a u...

متن کامل

Competing ground states of a Peierls-Hubbard nanotube

Motivated by iodo platinum complexes assembled within a quadratic-prism lattice, [Pt(C2H8N2)(C10H8N2)I]4(NO3)8, we investigate the ground-state properties of a Peierls-Hubbard four-legged tube. Making a group-theoretical analysis, we systematically reveal a variety of valence arrangements, including half-metallic charge-density-wave states. Quantum and thermal phase competition is numerically d...

متن کامل

Ultrafast optical switching to a metallic state by photoinduced mott transition in a halogen-bridged nickel-chain compound.

We demonstrate the ultrafast photoinduced Mott transition from a charge transfer insulator to a metal in a halogen-bridged Ni-chain compound by pump-probe reflection spectroscopy. Upon the irradiation of a 130-femtosecond laser pulse, the spectral weight of the gap transition is transferred to the inner-gap region. When the photoexcitation density exceeds 0.1/Ni site, the Drude-like high-reflec...

متن کامل

New Solutions for the Anisotropic Antiferromagnetic Chain

Coherent states are proposed as solutions for the antiferromagnetic Heisenberg Hamiltonian in the quasi-Ising asymptotic regime of high anisotropy. Since our solutions are given in closed analytical form, a deep insight concerning the structure of the ground state and its excitations is obtained. Our calculation is in excellent agreement with numerical simulations. It has been suggested that th...

متن کامل

ذخیره در منابع من

ذخیره در منابع من قبلا به منابع من ذحیره شده

{@ msg_add @}


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • Physical review. B, Condensed matter

دوره 52 10  شماره 

صفحات  -

تاریخ انتشار 1995