Strength of effective Coulomb interaction in two-dimensional transition-metal halides <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>M…
نویسندگان
چکیده
We calculate the strength of 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 constrained random-phase approximation. The correlated subspaces are formed $t_{2g}$ or $e_g$ bands at Fermi energy. Elimination efficient screening taking place these narrow gives rise to sizable parameters U between localized ($e_g$) electrons. Due this large interaction, we find $U/W >1$ (with band width $W$) most TM halides, making them strongly materials. Among metallic halides paramagnetic state, correlation $U/W$ reaches a maximum NiX$_2$ CrX$_3$ with values much larger than corresponding elementary TMs other compounds. Based on Stoner model calculated $U$ $J$ values, discuss tendency electron spins order ferromagnetically.
منابع مشابه
Strength of the effective Coulomb interaction at metal and insulator surfaces.
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 employing the constrained random-phase approximation we show that this is indeed the case for simple metals and insulators but not necessarily for transi...
متن کاملTowards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides.
We theoretically explored new two-dimensional materials near the ionic instability (three-dimensional structures are favored), with covalent bonded systems (graphene) sitting at the opposite end of the spectrum. Accordingly, monolayer alkaline earth and transition metal halides, many of their bulk forms being layered structures, were investigated by density functional calculations. We thus pred...
متن کاملReactions of Amino-imino-boranes with Transition Metal Halides and Substituted Transition Metal Halides
The aminoiminoborane tmp-B=NCMe3 (1) adds to TiBr4 or ZrCL in a 1:1 ratio while PdCh adds 1 in a 1:2 ratio. In these new compounds the NBN unit is almost linear and the configuration corresponds to an allene. On the other hand 1 and Ti(OR)4 compounds and Ti(NMe2)4 give N metallated diaminoboranes tmp-B(X)-NCMe3EX3 (X = OR, NMe2). Mixed compounds Ti(OR)3_„X„ lead to diaminoboranes with BOR group...
متن کاملFirst order transition in two dimensional coulomb glass
We have studied the ground states of two dimensional lattice model of Coulomb Glass via Monte Carlo annealing. Our results show a possibility of existence of a critical disorder (Wc) below which the system is in the charge ordered phase and above it the system is in the disordered phase. We have used finite size scaling to calculate Wc = 0.2413, the critical exponent of magnetization β = 0 indi...
متن کاملCoulomb Gas Formulation of Two Dimensional Kosterlitz-Thouless Phase Transition
The absence of conventional long range order in the classical two dimensional xy model is introduced. Two main types of excitations of this model, spin wave and vortices, are analyzed in the framework of generalized theory of elasticity. The Hamiltonian is then mapping onto the two dimensional Coulomb gas model and then critical temperature of the Kosterlitz-Thouless transition is located by a ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2021
ISSN: ['2476-0455', '2475-9953']
DOI: https://doi.org/10.1103/physrevmaterials.5.034001