相关论文: Characterization of halogen-bridged binuclear meta…
Based on a symmetry argument, we study ground states of what we call MMX-chain compounds, which are the new class of halogen-bridged metal complexes. Commensurate density-wave solutions of a relevant multi-band Peierls-Hubbard model are…
Aiming to settle the controversial observations for halogen-bridged binuclear transition-metal (MMX) complexes, finite-temperature Hartree-Fock calculations are performed for a relevant two-band Peierls-Hubbard model. Thermal, as well as…
Based on a symmetry argument, we study the ground-state properties of halogen-bridged binuclear metal chain complexes. We systematically derive commensurate density-wave solutions from a relevant two-band Peierls-Hubbard model and…
Based on a symmetry argument, we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model. Performing numerical investigations as well, the possibility of novel density-wave…
Employing the one-dimensional single-band extended Peierls-Hubbard model, we investigate optical conductivity for solitonic excitations in halogen-bridged binuclear metal (MMX) complexes. Photoinduced soliton absorption spectra for MMX…
The phase diagram of halogen-bridged mixed-valent metal complexes ($MX$) has been studied using a two-band extended Peierls-Hubbard model employing the recently developed Density Matrix Renormalization Group method. We present the energies,…
New varieties of quasi-one-dimensional halogen (X)-bridged transition-metal (M) complexes, (C_8_H_6_N_4_)[Pt(C_2_H_8_N_2_)X]_2_X(ClO_4_)_3_\cdotH_2_O (X=Br,Cl) and (C_10_H_8_N_2_)[Pt(C_4_H_13_N_3_)Br]_2_Br_4_\cdot2H_2_O, comprising two-leg…
Based on a symmetry argument we systematically reveal Hartree-Fock broken-symmetry solutions of the one-dimensional two-band extended Peierls-Hubbard model, which covers various materials of interest such as halogen-bridged metal complexes…
Motivated by recent stimulative observations in halogen (X)-bridged binuclear transition-metal (M) complexes, which are referred to as MMX chains, we study solitons in a one-dimensional three-quarter-filled charge-density-wave system with…
Recent contrasting observations for halogen (X)-bridged binuclear platinum complexes R_4[Pt_2(P_2O_5H_2)_4X]nH_2O, that is, pressure-induced Peierls and reverse Peierls instabilities, are explained by finite-temperature Hartree-Fock…
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…
The optical conductivity of photogenerated solitons in quasi-one-dimensional halogen-bridged binuclear metal (MMX) complexes is investigated with particular emphasis on a comparison between the two family compounds…
We investigate localized intragap states in mixed-valence bimetal chains in an attempt to encourage further explorations into quasi-one-dimensional halogen-bridged binuclear metal (MMX) complexes. Within a coupled electron-phonon model,…
Resonance Raman experiments on doped and photoexcited single crystals of mixed-halide $MX$ complexes ($M$=Pt; $X$=Cl,Br) clearly indicate charge separation: electron polarons preferentially locate on PtBr segments while hole polarons are…
Theoretical and experimental studies present that metal halogens in MX$_3$ forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX$_3$ materials have layered structures in their bulk…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
A new two-pole approximation, which allows to describe the transition from an insulating state to a metallic one at increase of bandwidth, and also the observable in some compounds transition from a metalic state to an insulating one with…
Electronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
We report the pressure dependence up to 95 kbar of Raman active stretching modes in the quasi-one-dimensional MX chain solid $Pt_2Br_6(NH_3)_4$. The data indicate that a predicted pressure-induced insulator-to-metal transition does not…