arXiv subjects

T. Maitra

Publications and source records attributed to T. Maitra.

At least 19 recordsLinked to original sources

arXiv2025

In-plane polarization induced ferroelectrovalley coupling in a two-dimensional rare-earth halide

We propose a mechanism where the valley splitting is caused by an in-plane electric polarization and the coupling between the two makes it possible for an electric field to control the valley degree of freedom. We demonstrate this by considering Gd-substituted EuCl$_2$ monolayer in its 1T-phase using first-principles calculations. This monolayer exhibits an in-plane polarization which breaks the inversion symmetry of the monolayer leading to a spontaneous valley splitting. The resulting valley polarization is strongly coupled with the electric polarization and, hence, the valley degree of freedom can be switched by an external electric field in this case, instead of the conventional magnetic field. We show that a similar ferroelectric-ferrovalley (FE-FV) coupling can also exist in the previously reported ferroelectric (CrBr$_3$)$_2$Li monolayer. This mechanism opens up a new avenue for electric field control of valley polarization in two-dimensional materials.

cond-mat.mtrl-sci↗

arXiv2024

Fully spin-polarized two dimensional polar semi-metallic phase in Eu substituted GdI$_2$ monolayer

The coexistence of seemingly mutually exclusive properties such as ferromagnetism, ferroelectricity and metallicity in atomically thin materials is the requirement of the hour in electronics as the Moore's law faces an impending end. Only a few 2D multiferroic materials have been predicted/realized so far. The polar metals with simultaneous presence of polarity and conductivity are also equally rare. Here, we predict, based on first-principles calculations that an Eu-substituted rare-earth halide GdI$_2$ monolayer showcases ferromagnetism, ferroelasticity while being polar and a fully spin-polarized semi-metal at the same time. The ferroelasticity and polarity are shown to be coupled making it possible to switch the polar direction using external mechanical stress. Further, it is observed that, an application of biaxial tensile strain of $5\%$ causes the spin easy-axis to shift from out-of-plane to in-plane direction. Thus spin easy axis gets coupled with the direction of polarization in the strained monolayer making the switching of magnetization also possible using external strain. Simultaneous coexistence and coupling of the ferroic orders in a metallic 2D material makes the Eu substituted GdI$_2$ monolayer an incredibly rare material for nano-electronics and spintronics applications.

cond-mat.mtrl-sci↗

arXiv2024

Emerging topological states in EuMn$_2$Bi$_2$: A first principles prediction

New materials with magnetic order driven topological phases are hugely sought after for their immense application potential. In this work, we propose a new compound EuMn$_2$Bi$_2$ from our first principles density functional theory calculations to host novel topological phases such as Dirac/Weyl semimetal and topological insulator in its different magnetic states which are energetically close to one another. We started with an isostructural compound EuMn$_2$As$_2$ where the magnetic structure has been studied experimentally. From our calculations we could explain the nature of two magnetic transitions observed experimentally in this system and could also establish the correct magnetic ground state. Our electronic structure calculations reveal the insulating nature of the ground state consistent with the experiments. By replacing all As by Bi in EuMn$_2$As$_2$ and by optimizing the new structure, we obtained the new compound EuMn$_2$Bi$_2$. We observe this compound to be dynamically stable from our phonon calculations supporting its experimental preparation in future. By comparing the total energies of various possible magnetic structures we identified the ground state. Though the magnetic ground state is found to be insulating in nature with tiny band gap which is an order of magnitude less than the same in EuMn$_2$As$_2$, there were other magnetic states energetically very close to the ground state which display remarkable non-trivial band topology such as Dirac/Weyl points close to the Fermi level and topological insulator state. The energetic proximity of these magnetic order driven topological phases makes them tunable via external handle which indicates that the proposed new material EuMn$_2$Bi$_2$ would be a very versatile magnetic topological material.

cond-mat.mtrl-sci↗

arXiv2023

Possible routes to superconductivity in the surface layers of V-doped Mg$_{1-δ}$Ti$_2$O$_4$ through multiple charge transfers and suppression of Jahn-Teller activity

Superconductivity in the family of spinel oxides is very rare owing to their robust Mott-insulating nature. About half a century ago, LiTi$_2$O$_4$ became the first reported spinel compound to show superconductivity with a 12K transition temperature. Since then, several unsuccessful attempts were made to enhance the T$_c$ of this family of materials. However, a very recent experiment [arXiv:2209.02053] has reported superconductivity at a higher temperature (below 16K), in the V-doped Mg$_{1-δ}$Ti$_2$O$_4$ thin surface layer while its bulk counterpart remains Mott insulating. The superconducting T$_c$ of this material is significantly higher compared to other engineered MgTi$_2$O$_4$ thin films grown on different substrates. From our first-principles analysis, we have identified that Mg-depletion significantly reduces Jahn-Teller (JT) activity and antiferromagnetic superexchange at the surface layer of V-doped MgTi$_2$O$_4$ due to considerable charge transfer between various ions. The combined effect of a degraded antiferromagnetic order and reduced JT activity weakens the Mottness of the system, leading to the emergence of superconductivity at higher temperatures.

cond-mat.supr-con↗

arXiv2023

Orbitally driven spin reorientation in Mn doped YBaCuFeO$_{5}$

Oxygen-deficient layered perovskite YBaCuFeO$_{5}$ (YBCFO) is one rare type-II multiferroic material where ferroelectricity, driven by incommensurate spiral magnetic order, is believed to be achievable up to temperatures higher than room temperature. A cycloidal spiral rather than helical spiral order is essential ingredient for the existence of ferroelectricity in this material. Motivated by a recent experimental work on Mn-doped YBCFO where the spiral plane is observed to cant more towards the crystallographic $c$ axis upon Mn doping at Fe sites compared to that in the parent compound, we performed a detailed theoretical investigation using the density functional theory calculations to understand the mechanism behind such spin reorientation. Our total energy calculations, within GGA+U+SO approximation, reveal that Fe/Cu spin moments indeed align more towards $c$ axis in the Mn-doped compounds than they were in parent compound YBCFO. Largest exchange interaction (Cu-Cu in the $ab$-plane) is observed to decrease systematically with Mn doping concentration reflecting the lowering of transition temperature seen in experiment. Further, the inter-bilayer Cu-Mn exchange interaction becomes ferromagnetic in the doped compound whereas the corresponding Cu-Fe exchange was antiferromagnetic in the parent compound giving rise to frustration in the commensurate magnetic order. Most importantly, our electronic structure calculations reveal that in the doped compounds because of hybridization with the d$_{z^2}$ orbital of Mn, the highest occupied Cu orbital becomes d$_{z^2}$ as opposed to the parent compound where the highest occupied Cu orbital is d$_{x^2-y^2}$. Therefore, we believe that the occupancy of out of plane oriented Cu d$_{z^2}$ orbital in place of planar d$_{x^2-y^2}$ orbital along with the frustrating exchange interaction drive the spins to align along $c$ in doped compound.

cond-mat.str-el↗

arXiv2022

Two-dimensional Rare-earth Halide Based Single Phase Triferroic

Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic} where three ferroic orders; ferromagnetism, ferroelectricity and ferroelasticity, coexist simultaneously in hole doped GdCl$_2$ monolayer (a ferromagnetic semiconductor). This is achieved by substituting 1/3rd of the Gd$^{2+}$ ions with Eu$^{2+}$ in the hexagonal structure of GdCl$_2$ monolayer. The resulting metallic state undergoes a bond-centered charge ordering driving a distortion in the hexagonal structure making it semiconducting again and {\it ferroelastic}. Further, the lattice distortion accompanied by a breaking of the lattice centrosymmetry renders a non-centrosymmetric charge distribution which makes the monolayer {\it ferroelectric}, at the same time. The two ferroic orders, ferroelectricity and ferroelasticity, present in Eu doped GdCl$_2$ monolayer are found to be strongly coupled making it a promising candidate for device applications. The doped monolayer remains a ferromagnetic semiconductor with large 4f magnetic moment just like the parent monolayer and possesses an even higher (out-of-plane) magnetic anisotropy energy (MAE) than its pristine counterpart as desired for two dimensional magnets to have high transition temperature.

cond-mat.mtrl-sci↗

arXiv2022

Interplay of magnetism and band topology in Eu$_{1-x}$Ca$_x$Mg$_2$Bi$_2$ (x=0, 0.5) from first principles study

Recent discovery of the time reversal symmetry breaking magnetic Weyl semimetals has created a huge surge of activities in the field of quantum topological materials. In this work, we have studied systematically the ground state magnetic order, electronic structure and the interplay between the magnetic order and band topology in one such materials, EuMg$_2$Bi$_2$ (EMB) and its Ca doped variant using first principles method within the framework of density functional theory (DFT). The detailed investigation unravels the existence of different topological phases in this single material which can be tuned by an external probe such as magnetic field or chemical substitution. Our DFT calculations including Coulomb correlation (U) and spin-orbit (SO) interaction within GGA+U+SO approximation confirms that the magnetic ground state of EMB is A-type Antiferromagnetic (A-AFM) with Eu magnetic moments aligned along the crystallographic $a$ or $b$ direction. Although the ground state of EMB is A-AFM, the Ferromagnetic (FM) state lies very close in energy. We observe a single pair of Weyl points connecting valence and conduction band very close to the Fermi level (FL) along $Γ$-A direction in the FM state of EuMg$_2$Bi$_2$ with Eu moments aligned along crystallographic $c$ direction. On doping 50\% Ca at Eu sites, we observe single pair of Weyl points moving closer to the FL which is highly desirable for application purposes. Further we observe that the separation between the Weyl points in the pair decreases in doped compound compared to that in the parent compound which has direct consequence on anomalous Hall conductivity (AHC). Our first principles calculation of AHC shows high peak values exactly at these Weyl points and the peak height decreases when we dope the system with Ca. Therefore, Ca doping can be a good external handle to tune AHC in this system.

cond-mat.mtrl-sci↗

arXiv2022

The effect of antisite disorder on magnetic and exchange bias properties of Gd-substituted Y$_2$CoMnO$_6$ double perovskite

Combining experimental investigations and first-principles DFT calculations, we report physical and magnetic properties of Gd-substituted Y$_2$CoMnO$_6$ double perovskite, which are strongly influenced by antisite-disorder-driven spin configurations. On Gd doping, Co and Mn ions are present in mixed-valence (Co$^{3+}$, Co$^{2+}$, Mn$^{3+}$ and Mn$^{4+}$) states. Multiple magnetic transitions have been observed: i) paramagnetic to ferromagnetic transition is found to occur at \textit{T}$_C$=95.5 K, ii) antiferromagnetic transition at \textit{T}$_N$=47 K is driven by $3d-4f$ polarisation and antisite disorder present in the sample, iii) change in magnetization below \textit{T}$\leq$20 K, primarily originating from Gd ordering, as revealed from our DFT calculations. AC susceptibility measurement confirms the absence of any spin-glass or cluster-glass phases in this material. A significantly large exchange bias effect (\textit{H}$_{EB}$=1.07 kOe) is found to occur below 47 K due to interfaces of FM and AFM clusters created by antisite-disorder.

cond-mat.mtrl-sci↗

arXiv2021

Complex interplay of magnetic ordering and spin-lattice coupling in orthochromite Nd$_{0.5}$Dy$_{0.5}$CrO$_{3}$

The mixed rare-earth orthochromite Nd$_{0.5}$Dy$_{0.5}$CrO$_{3}$ has a Néel temperature ($T_\mathrm{N}$) of ${\sim}$ 175\,K, resulting in the G-type antiferromagnetic ordering of Cr$^{3+}$ spins. The inverse susceptibility shows a deviation from Curie-Weiss law at 230\,K, with a large effective paramagnetic moment of 8.8\,$μ_{\mathrm{B}}$. The ZFC-FC magnetization bifurcate just above $T_\mathrm{N}$ and show a distinct signature of spin reorientation near 60\,K. Neutron diffraction show that below $T_\mathrm{N}$, the Cr$^{3+}$ spins align in $Γ_{2}$ representation as ($F_{x}$, $G_{z}$). Below 60\,K, due to spin reorientation, the magnetic structure is in $Γ_{1}$ ($G_{y}$) configuration. The neutron diffraction does not show any signature of rare-earth ordering even at 1.5\,K. First principles density functional theory calculations within GGA+U and GGA+U+SO approximations reveal that the G-type antiferromagnetic order is the ground state magnetic structure of Cr sublattice and the spin-reorientation of Cr$^{3+}$ spins can happen in the absence of 3d-4f interactions unlike in the case of orthoferrites. The specific heat shows a `$λ$' anomaly at $T_\mathrm{N}$, while at low temperature two distinct Schottky anomalies are observed; a Schottky peak at 2\,K and an additional step-like feature above 10\,K. Above $T_\mathrm{N}$, the magnetic transition is preceded by structural anomalies as seen in our x-ray diffraction and Raman measurements. The deviation of structural parameters near Néel temperature is smaller. The phonon frequencies show deviation from the standard anharmonic behaviour: first near 250\,K, due to magneto-volume effects while the second deviation occurs near 200\,K due to spin-phonon coupling.

cond-mat.str-el↗

arXiv2021

Coexisting magnetic structures and spin-reorientation in Er$_{0.5}$Dy$_{0.5}$FeO$_{3}$: Bulk magnetization, neutron scattering, specific heat, and \emph{Ab-initio} studies

The complex magnetic structures, spin-reorientation and associated exchange interactions have been investigate in Er$_{0.5}$Dy$_{0.5}$FeO$_3$ using bulk magnetization, neutron diffraction, specific heat measurements and density functional theory calculations. The Fe$^{3+}$ spins order as G-type antiferromagnet structure depicted by $Γ_{4}$($G_{x}$,$A_{y}$,$F_{z}$) irreducible representation below 700K, similar to its end compounds. The bulk magnetization data indicate occurrence of the spin-reorientation and rare-earth magnetic ordering below $\sim$75 K and 10 K, respectively. The neutron diffraction studies confirm an "incomplete" $Γ_{4}$${\rightarrow}$ $Γ_{2}$($F_{x}$,$C_{y}$,$G_{z}$) spin-reorientation initiated $\leq$75 K. Although, the relative volume fraction of the two magnetic structures varies with decreasing temperature, both co-exist even at 1.5 K. At 8 K, Er$^{3+}$/Dy$^{3+}$ moments order as $c_{y}^R$ arrangement develop, which gradually increases in intensity with decreasing temperature. At 2 K, magnetic structure associated with $c_{z}^R$ arrangement of Er$^{3+}$/Dy$^{3+}$ moments also appears. At 1.5 K the magnetic structure of Fe$^{3+}$ spins is represented by a combination of $Γ_{2}$+$Γ_{4}$+$Γ_{1}$, while the rare earth moments coexists as $c_{y}^R$ and $c_{z}^R$ corresponding to $Γ_{2}$ and $Γ_{1}$ representation, respectively. The observed Schottky anomaly at 2.5 K suggests that the "rare-earth ordering" is induced by polarization due to Fe$^{3+}$ spins. The Er$^{3+}$-Fe$^{3+}$ and Er$^{3+}$-Dy$^{3+}$ exchange interactions, obtained from first principle calculations, primarily cause the complicated spin-reorientation and $c_{y}^R$ rare-earth ordering, respectively, while the dipolar interactions between rare-earth moments, result in the $c_{z}^R$ type rare-earth ordering at 2 K.

cond-mat.str-el↗

arXiv2020

Origin of destruction of multiferroicity in Tb2BaNiO5 by Sr doping and its implications

The orthorhombic Haldane spin chain compound Tb2BaNiO5 (Neel order, TN1= 63 K) has been shown to be an exotic multiferroic system below (TN2) 25 K due to various fascinating features, pointing to a strong potential for the advancement of concepts in this field. In particular, the rare-earth ions play a direct decisive role unlike in many other well known multiferroic materials and there appears to be a critical canting angle, developing below TN2, subtended by Tb 4f and Ni 3d moments to trigger this cross coupling phenomenon. However, for a small replacement of Sr for Ba, viz. in Tb2Ba0.9Sr0.1NiO5, ferroelectricity was reported to get destroyed, but retaining magnetic features at (TN1) 55 K and (TN2) 14 K. In this article, we address the origin of suppression of multiferrocity in this Sr doped system through neutron diffraction studies and density functional theory calculations. We find that, unlike in Tb2BaNiO5, there is no pronounced change in the relative canting angle of the magnetic moments around TN2 and that the absolute value of this parameter down to 2 K fails to exceed the critical value noted for the parent, thereby explaining the origin of destruction of magnetoelectric coupling in the Sr doped material. This finding renders strong support to the proposal of possible existence of critical canting angle, at least in some cases, to induce multiferroicity, apart from serving as a route to engineer multiferroic materials for applications.

cond-mat.str-el↗

arXiv2020

The Role of Intra- and Inter-site exchange correlations in the Extended Falicov-Kimball Model on a Triangular Lattice

Ground state magnetic properties of the spin-dependent Falicov-Kimball model (FKM) are studied by incorporating the intrasite exchange correlation J (between itinerant $d$- and localized $f$- electrons) and intersite (superexchange) correlation $J_{se}$ (between localized $f$- electrons) on a triangular lattice for two different fillings. Numerical diagonalization and Monte-Carlo techniques are used to determine the ground state magnetic properties. Transitions from antiferromagnetic to ferromagnetic and again to re-entrant antiferromagnetic phase is observed in a wide range of parameter space. The magnetic moments of $d$- and $f$- electrons are observed to depend strongly on the value of $J$, $J_{se}$ and also on the total number of $d$- electrons ($N_d$).

cond-mat.str-el↗

arXiv2020

Successive spin reorientation and rare earth ordering in Nd$_{0.5}$Dy$_{0.5}$FeO$_{3}$: Experimental and $Ab$-$initio$ investigations

In present study, the magnetic structure and spin reorientation of mixed doped orthoferrite Nd$_{0.5}$Dy$_{0.5}$FeO$_3$ have been investigated. Similar to both parent compounds (NdFeO$_3$ and DyFeO$_3$), the magnetic structure of Fe$^{3+}$ belongs to $Γ_{4}$ irreducible representation (G$_{x}$, F$_{z}$) at room temperature. The experimental measurements confirmed the spin reorientation where magnetic structure of Fe$^{3+}$ changes from $Γ_{4}$ to $Γ_{2}$(F$_{x}$, G$_{z}$) between 75 and 20 \,K while maintaining G-type configuration. Such a gradual spin reorientation is unusual since the large single ion anisotropy of Dy$^{3+}$ ions causes an abrupt $Γ_{4}$${\rightarrow}$ $Γ_{1}$(G$_{y}$) spin reorientation in DyFeO$_3$. Between 20 and 10 \,K, the Fe$^{3+}$ magnetic structure is represented by $Γ_{2}$ (F$_{x}$, G$_{z}$). Unexpectedly, magnetic structure of Fe$^{3+}$ with $Γ_{4}$ representation re-emerges below 10\,K which also coincides with the development of rare-earth (Nd$^{3+}$/Dy$^{3+}$) magnetic ordering having C$_{y}$ configuration with magnetic moment of 1.8 $μ_{B}$. The absence of any signature of second order phase transition in the specific heat confirms the role of $R$(Nd$^{3+}$/Dy$^{3+}$)-Fe$^{3+}$ exchange interaction in the observed "rare-earth ordering" unlike DyFeO$_3$ where Dy$^{3+}$ ordering takes place independently to the magnetic ordering of Fe$^{3+}$ magnetic structure. Our (DFT+U+SO) calculations show that the C-type arrangement of rare-earth ions (Nd$^{3+}$/Dy$^{3+}$) with $Γ_{2}$ configuration for Fe$^{3+}$ moments is the ground state whereas $Γ_{4}$ phase is energetically very close. Nd-Fe and Nd-Dy exchange interactions, estimated from DFT, are observed to have significant roles in the rare earth ordering and Fe spin reorientation corroborating our experimental results.

cond-mat.str-el↗

arXiv2019

Orbital order and electron itinerancy in CoV$_{2}$O$_{4}$ and Mn$ _{0.5} $Co$ _{0.5} $V$_{2}$O$_{4}$ from first principles

In view of the recent experimental predictions of a weak structural transition in CoV$_{2}$O$_{4}$ we explore the possible orbital order states in its low temperature tetragonal phases from first principles density functional theory calculations. We observe that the tetragonal phase with I4$_1/amd$ symmetry is associated with an orbital order involving complex orbitals with a reasonably large orbital moment at Vanadium sites while in the phase with I4$_1/a$ symmetry, the real orbitals with quenched orbital moment constitute the orbital order. Further, to study the competition between orbital order and electron itinerancy we considered Mn$_{0.5}$Co$_{0.5}$V$_{2}$O$_{4}$ as one of the parent compounds, CoV$_{2}$O$_{4}$, lies near itinerant limit while the other, MnV$_{2}$O$_{4}$, lies deep inside the orbitally ordered insulating regime. Orbital order and electron transport have been investigated using first principles density functional theory and Boltzmann transport theory in CoV$_{2}$O$_{4}$, MnV$_{2}$O$_{4}$ and Mn$_{0.5}$Co$_{0.5}$V$_{2}$O$_{4}$. Our results show that as we go from MnV$_{2}$O$_{4}$ to CoV$_{2}$O$_{4}$ there is enhancement in the electron's itinerancy while the nature of orbital order remains unchanged.

cond-mat.mtrl-sci↗

arXiv2019

Anisotropic thermoelectric properties of EuCd$_{2}$As$_{2}$ : An Ab-initio study

In search of better thermoelectric materials, we have systematically investigated the thermoelectric properties of a 122 Zintl phase compound EuCd$_{2}$As$_{2}$ using \textit{ab-initio} density functional theory and semi-classical Boltzmann transport theory within constant relaxation time approximation. Considering the ground state magnetic structure which is A-type antiferromagnetic (A-AFM) and non-magnetic (NM) structure, we evaluated various thermoelectric parameters such as Seebeck coefficient, electrical and thermal conductivity, power factor and figure of merit (ZT) as function temperature as well as chemical potential. Almost all thermoelectric parameters show anisotropy between $xx$ and $zz$ directions which is stronger in case of A-AFM than in NM. Both A-AFM and NM phase of the compound display better thermoelectric performance when hole doped. We observed high Seebeck coefficient and low electronic thermal conductivity in A-AFM phase along $zz$ direction. The remarkably high ZT of 1.79 at 500 K in A-AFM phase and ZT$\sim$1 in NM phase suggest that EuCd$_{2}$As$_{2}$ is a viable thermoelectric material when p-doped.

cond-mat.mtrl-sci↗

arXiv2019

Phonon dispersion, Raman spectra and evidence for spin-phonon coupling in MnV$_2$O$_4$ from first-principles

MnV$_2$O$_4$ in the spinel structure is known to exhibit coupled orbital and spin ordering, and its Raman spectra show interesting anomalies in its low-temperature phase. With a goal to explain this behavior involving coupled spins and phonons, we determine here the spin-phonon couplings in MnV$_2$O$_4$ from a theoretical analysis of its phonon spectra and their dependence on spin-ordering and electron correlations, obtained from first-principles density functional theoretical calculations. Using these in an analysis based on a Landau-like theory, we uncover the mechanism governing the Raman anomalies observed in its low-temperature phase.

cond-mat.mtrl-sci↗

arXiv2019

$CrI_{3}$-$WTe_{2}$: A Novel Two-Dimensional Heterostructure as Multisensor for $BrF_3$ and $COCl_2$ Toxic Gases

A new multisensor (i.e. resistive and magnetic) $CrI_{3}$-$WTe_{2}$ heterostructure (HS) to detect the toxic gases $BrF_3$ and $COCl_2$ (Phosgene) has been theoretically studied in our present investigation. The HS has demonstrated sensitivity towards both the gases by varying its electronic and magnetic properties when gas molecule interacts with the HS. Fast recovery time ($< 0.14 fs$) under UV radiation has been observed. We have considered two configurations of $BrF_3$ adsorbed HS; 1) when F ion interacts with HS (C1) and 2) when Br ion interacts with HS (C2). In C1 case the adsorption energy $E_{ad}$ is observed to be -0.66 eV while in C2 it is -0.95 eV. On the other hand in case of $COCl_2$ $E_{ad}$ is found to be -0.42 eV. Magnetic moments of atoms are also found to vary upon gas adsorption indicates the suitability of the HS as a magnetic gas sensor. Our observations suggests the suitability of $CrI_{3}$-$WTe_{2}$ HS to respond detection of the toxic gases like $BrF_3$ and $COCl_2$.

cond-mat.mtrl-sci↗

arXiv2019

A complete description of the magnetic ground state in spinel vanadates

Capturing the non-collinear magnetic ground state of the spinel vanadates AV$_2$O$_4$ (A= Mn, Fe and Co) remains an outstanding challenge for state-of-the-art ab-initio methods. We demonstrate that both the non-collinear spin texture, as well as the magnitude of local moments, are captured by a single value of the on-site Hubbard $U$ of 2.7~eV in conjunction with the local spin density approximation (LSDA+$U$), provided the source term (i.e., magnetic monopole term) is removed from the exchange-correlation magnetic field ${\bf B}_{XC}$. We further demonstrate that the magnetic monopole structure in ${\bf B}_{XC}$ is highly sensitive to the value of $U$, to the extent that the interplay between on-site localization and local moment magnitude is qualitatively different depending on whether the source term is removed or not. This suggests that in treating strongly correlated magnetic materials within the LSDA+$U$ formalism, subtraction of the unphysical magnetic monopole term from the exchange-correlation magnetic field is essential to correctly treat the magnetic ground state.

cond-mat.str-el↗