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We calculate the strength of the effective onsite Coulomb interaction (Hubbard $U$) in two-dimensional (2D) transition-metal (TM) dihalides MX$_2$ and trihalides MX$_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I) from first principles using the constrained random-phase approximation. The correlated subspaces are formed from $t_{2g}$ or $e_g$ bands at the Fermi energy. Elimination of the efficient screening taking place in these narrow bands gives rise to sizable interaction parameters U between the localized $t_{2g}$ ($e_g$) electrons. Due to this large Coulomb interaction, we find $U/W >1$ (with the band width $W$) in most TM halides, making them strongly correlated materials. Among the metallic TM halides in paramagnetic state, the correlation strength $U/W$ reaches a maximum in NiX$_2$ and CrX$_3$ with values much larger than the corresponding values in elementary TMs and other TM compounds. Based on the Stoner model and the calculated $U$ and $J$ values, we discuss the tendency of the electron spins to order ferromagnetically.
We report on the results of angle-resolved photoemission experiments on a quasi-one-dimensional $MX$-chain compound [Ni(chxn)$_2$Br]Br$_2$ (chxn = 1$R$,2$R$-cyclohexanediamine), a one-dimensional Heisenberg system with $S=1/2$ and $J sim 3600$ K, whi
In this review, we present a comprehensive overview of superconductivity in electron-doped metal nitride halides $M$N$X$ ($M$ = Ti, Zr, Hf; $X$ = Cl, Br, I) with layered crystal structure and two-dimensional electronic states. The parent compounds ar
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles calculations empl
We present a comprehensive theory of the magnetic phases in twisted bilayer Cr-trihalides through a combination of first-principles calculations and atomistic simulations. We show that the stacking-dependent interlayer exchange leads to an effective
In this paper, high Fe-concentration Fe$_{1-x}$Ni$_{x}$ alloys were investigated using high resolution X-ray photoelectron spectroscopy (XPS) down to 10K temperature. The Fe 2s core level exhibits three features, two low binding features correspondin