Related papers: Effective Coulomb interaction in transition metals…
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…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
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…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
Correlation effects play an important role in the electronic structure of half-metallic (HM) magnets. In particular, they give rise to non-quasiparticle states above (or below) the Fermi energy at finite temperatures that reduce the spin…
The effective on-site Coulomb interaction (Hubbard $U$) between 5$f$ electrons in actinide metals (Th-Cf) is calculated with the framework of density-functional theory (DFT) using linear response approach. The $U$ values seldom rely on the…
Correlated phenomena such as magnetism and Mott phase are a very controversial issue in two-dimensional transition metal dichalcogenides (TMDCs). With the aim of finding the value of correlation strength and understanding the origin of…
In this work we discuss the occurrence of ferromagnetism in transition-like metals. The metal is represented by two hybridized($V$) and shifted $(\epsilon_s$) bands one of which includes Hubbard correlation whereas the other is…
In present work, we try to understand the importance of effective Coulomb interaction ($U_{ef}$) between localized electrons of V atom to understand the comparative electronic behaviour of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg) compounds. The…
The investigation of electronic order-quantum phase interplay in kagome lattices commonly employs the extended Kagome-Hubbard model, where the critical parameters comprise on-site $(U)$ and intersite $(V)$ Coulomb interactions. In…
A linear-response method to calculate the effective Coulomb interaction ($U$) between closed-shell localized electrons is suggested and applied to the $3d$ closed-shell systems (Cu, Zn, and ZnO) based on plane-wave basis density-functional…
Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…
In this paper, the Slater integrals for a screened Coulomb interaction of the the Yukawa form are calculated and by fitting the Thomas-Fermi wavevector, good agreement is obtained with experiment for the multiplet spectra of $Pr^{3+}$ and…
The electronic structure and thermodynamical properties of uranium trihydrides ($\alpha$-UH$_{3}$ and $\beta$-UH$_{3}$) have been studied using first-principles density functional theory. We find that inclusion of strong electronic…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
We discuss different methods of calculation of the screened Coulomb interaction $U$ in transition metals and compare the constraint local-density approximation (LDA) with the GW approach. We clarify that they offer complementary methods of…
Nonlocal Coulomb interactions play a crucial role in stabilizing distinct electronic phases in kagome materials. In this work, we systematically investigate the effects of on-site ($U$) and inter-site ($V$) Coulomb interactions on the…
The generalized Hubbard model is an important theoretical model for modeling strongly correlated materials. To be able to theoretically predict the properties of the materials, the model requires Hubbard's $U$ and Hund's $J$ parameter that…
To obtain an effective many-body model of graphene and related materials from first principles we calculate the partially screened frequency dependent Coulomb interaction. In graphene, the effective on-site (Hubbard) interaction is U_00 =…
First principles constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for iron 3d electrons in LaFeAsO. Results strongly depend on the…