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Aftab Alam

Publications and source records attributed to Aftab Alam.

At least 37 records · Page 2Linked to original sources
arXiv2024

A modified proximal contraction principle with applications to variational inequality problems

In this paper, we introduce the notions of proximally completeness, proximally closedness and proximally continuity and utilize the same to prove a result on existence and uniqueness of best proximity points in the setting of metric space (not necessarily complete). Our newly proved result enriches, sharpens, improves and modifies the proximal contraction principle of Basha [J. Optim. Theory Appl. 2011:151 (2011), 210-216]. In order to illustrate the effectiveness of our finding, we discuss the sufficient conditions ensuring the existence of a unique solution of certain variational inequality problem.

math.FA↗
arXiv2024

Efficient Electrochemical CO2 Reduction Reaction over Cu-decorated Biphenylene

Developing efficient electrocatalysts for CO$_2$ reduction into value-added products is crucial for the green economy. Inspired by the recent synthesis of Biphenylene (BPH), we have systematically investigated pristine, defective, and Cu-decorated BPH as an electrocatalyst for the CO$_2$ reduction reactions (CRR). Our first-principles calculations show the CO$_2$ molecules weakly interact with the pristine BPH surface while defective BPH facilitates the CO$_2$ adsorption with a binding energy ($E_b$) of -3.22 eV, indicating the detrimental process for the CRR on the surface of both systems. Furthermore, we have investigated the binding energy and kinetic stability of Cu-decorated BPH as a single-atom-catalyst (SAC). The molecular dynamics simulations confirm the kinetic stability, revealing that the Cu-atom avoids agglomeration under low metal dispersal conditions. The CO$_2$ molecule gets adsorbed horizontally on the Cu-BPH surface with $E_b$ of -0.52 eV. The CRR mechanism is investigated using two pathways beginning with two different initial intermediate states, formate ($\mathrm{^*OCOH}$) and the carboxylic ($\mathrm{^*COOH}$) pathways. The formate pathway confirms the conversion of $\mathrm{^*OCOH}$ to $\mathrm{^*HCOOH}$ with the rate-limiting potential ($U_L$) of 0.57 eV for the production of HCOOH, while for the carboxylic pathway, the conversion of $\mathrm{^*COH}$ to $\mathrm{^*CHOH}$ has $U_L$ of 0.49 eV for the production of CH$_3$OH. We have also investigated the effect of protons using charged hydrogen pseudopotential, which hints towards the possible formation of CH$_3$OH as fuel. Our findings propose Cu-BPH as an efficient single-atom catalyst for CO$_2$ conversion compared to the well-known Cu metal.

cond-mat.mtrl-sci↗
arXiv2024

Ligand hole driven metal-insulator transition in a prototypical transition metal double perovskite oxide Ca$_2$FeMnO$_6$

Ca$_2$FeMnO$_6$ (CFMO) double perovskite was studied using first principles density functional theory and tight-binding (TB) Hamiltonian modeling using extended Hubbard model. We have shown by electronic structure analysis that charge- and magnetic-ordering are driven by charge disproportionation at low temperature caused by partial localization of O-$2p$ ligand holes at alternate Fe sites that creates Jahn-Teller distortion, which leads to metal to insulator transition (MIT) in CFMO. Our results suggests MIT was triggered by negative charge-transfer energy of self-hole doping, responsible for symmetry lowering transitions. Notably, the band-gap was found to fundamentally controlled by the strength of the charge-transfer energy, and not by the Mott-Hubbard interactions, which can be modeled by composition, pressure or stoichiometry modulations. The fundamental insights presented in this work will help understand similar physics and mechanisms in other class of perovskites and correlated metals.

cond-mat.mtrl-sci↗
arXiv2024

Cu$_2$ZnSiTe$_4$: A potential thermoelectric material with promising electronic transport

Transition metal-based quaternary chalcogenides have gathered immense attention for various renewable energy applications including thermoelectrics (TE). While low-symmetry and complex structure help to achieve low thermal conductivity, the TE power factor and hence the figure of merit (ZT) remains low which hinders to promote these class of materials for future TE applications. Here, we investigated the TE properties of a new system, Cu$_2$ZnSiTe$_4$, with improved electronic transport using first-principles calculation. The presence of heavy chalcogen like Te, helps to achieve a relatively low bandgap (0.58 eV). This, together with unique electronic band topology, leads to a promising value of power-factor of 3.95(n-type) and 3.06(p-type) mWm$^{-1}$K$^{-2}$ at 900 K. Te atoms also play a crucial role in mixing the optical and acoustic phonon branches which, in turn, are responsible for reduced lattice thermal conductivity ($\sim$0.7 Wm$^{-1}$K$^{-1}$ at high temperature). Though the thermal conductivity is not appreciably low, the electronic transport properties (power factor) are quite favorable to yield promising TE figure of merit (ZT $\sim$2.67 (n-type) and $\sim$2.11 (p-type) at 900 K). We propose Cu$_2$ZnSiTe$_4$ to be a potential candidate for TE applications, and believe to attract future experimental/theoretical studies.

cond-mat.mtrl-sci↗
arXiv2024

Carrier Selectivity and Passivation at the Group V elemental 2D Material--Si Interface of a PV Device

This study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the interface between $α$ and $β$ allotropes of arsenene, antimonene, and bismuthene monolayers with Si (100) and Si(111) were estimated \emph{via} first--principles calculations. Amongst the various interface configurations studied, all of the Si(111)--based slabs and only a couple of the Si(100)--based slabs are found to be stable. Bader charge analysis reveals that charge transfer from/to the Si slab to (As)/from (Sb and Bi) in the 2D layer occurs, indicating a strong interaction between atoms across the interface. Comparing within the various configurations of a particular charge (electron or hole) selective layer, the structural distortion of the Si slab is the lowest for $α$--As/Si and $β$-Bi/Si. This translates as a lower surface density of states (DOS) in the band gap arising out of the Si slab when integrated with $α$--arsenene and $β$--bismuthene, implying better surface passivation. All-in-all, our analysis suggests $α$-As as the best candidate for a passivating electron selective layer, while $β$-Bi can be a promising candidate for a passivating hole selective layer.

physics.comp-ph↗
arXiv2024

Biphenylene Nanoribbon as Promising Electrocatalyst for Hydrogen Evolution

Designing efficient, metal free, and in-expensive catalyst for electrochemical hydrogen evolution reaction (HER) is crucial for large scale clean and green energy production. Recently synthesized 1D Biphenylene nanoribbons (BPRs) display few exciting properties originating from the unique co-existence of 4, 6 and 8 coordinated carbon rings. Here, we present a first principles calculation of the electronic structure and electrocatalytic activity of various sized N-BPRs (N indicates the width). The electrocatalytic performance is evaluated based on several descriptors including electronic property, carrier mobility, Gibbs free energy ($Δ$G$_{HER}$), exchange current density etc. The electronic properties are crucially sensitive to the width (N) of BPRs transiting it from semiconducting to metallic nature at N=18. The p$_z$ orbitals of C-atoms from the central tetragonal rings are mainly responsible for the decrease in band gap with increasing width. The room temperature electron mobility is found to be as high as $\sim6.3\times$10$^4$ cm$^2$V$^{-1}$s$^{-1}$, while hole mobility is relatively lower in magnitude. Gibbs free energy also depends sensitively on the width of BPRs as evident from the p-band center analysis. We propose 15-BPR as the most promising candidate for electrocatalytic activity with extremely small overpotential ($\approx$0.005 V) and a high exchange current density, much better than the state-of-the-art Pt(111). A close inspection of the elementary reactions of HER (Volmer, Heyrovsky and Tafel) confirms Volmer-Tafel mechanism to be most dominant on 15-BPR with Tafel as the rate-determining step with a barrier of 0.56 eV. The present study provides a deeper insight into the excellent HER catalytic activity of a newly synthesized BPR which is inexpensive and is expected to hasten experimental validation towards H$_2$ production.

cond-mat.mtrl-sci↗
arXiv2023

Ternary Alkali Metal Copper Chalcogenides ACuX (A= Na, K and X= S, Se, Te): Promising Candidate for Solar Harvesting Applications

We report a comprehensive first-principles study of the relative stability of the various possible crystal structures, and the electronic and optical properties of ternary alkali metal chalcogenides ACuX (A= Na/K and X= S/Se/Te) compounds through density functional theory (DFT) calculations. The energetics and phonon spectra of greater than 700 structures were compared, and seven possible stabilized structures of six ACuX compounds were identified using the fixed composition evolutionary search method. Our electronic band structure simulation confirms that all the ternary ACuX compounds are direct band gap semiconductors, with the band gap lying between 0.83 eV to 2.88 eV. These compounds exhibit directly allowed electronic transitions from the valence band to the conduction band, which leads to a significant strength of optical transition probability. This yields a sharp rise in the optical absorption spectra (ranging between 10$^4$ to 10$^5$ cm$^{-1}$) near the energy gap. The estimated spectroscopic limited maximum efficiency (SLME) is about 18% for an 8 $μ$m thick NaCuTe film. For other ACuX compounds, the SLME ranges between 10% to 13%. In addition, we also explored the feasibility of these ternary ACuX compounds for photocatalytic water splitting applications and found that they can be promising candidates as photocathodes for hydrogen evolution reactions. With a large spread in the band gap and interesting band topology near Fermi level, these chalcogenides can be quite fertile for other energy applications such as thermoelectric, LED, etc.

cond-mat.mtrl-sci↗
arXiv2023

Lead-free Magnetic Double Perovskites for Photovoltaic and Photocatalysis Applications

The magnetic spin degrees of freedom in magnetic materials serve as additional capability to tune materials properties, thereby invoking magneto-optical response. Herein, we report the magneto-optoelectronic properties of a family of lead-free magnetic double perovskites Cs_{2}AgTX_{6} (T = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu; X=Cl, Br, I). This turns out to provide an extremely fertile series, giving rise to potential candidate materials for photovoltaic(PV) applications. In conjunction with high absorption coefficient and high simulated power conversion efficiency for PV applications, few compounds in this series exhibit novel magnetic character useful for spintronic applications. The interaction between magnetism and light can have far-reaching results on the photovoltaic properties as a consequence of the shift in the defect energy levels due to Zeeman effect. This subsequently affects the recombination rate of minority carriers, and hence the photoconversion efficiency. Moreover, the distinct ferromagnetic and anti-ferromagnetic ordering driven by hybridization and super-exchange mechanism can play a significant role to break the time-reversal and/or inversion symmetry. Such a coalescence of magnetism and efficient optoelectronic response has the potential to trigger magnetic/spin anomalous photovoltaic (non-linear Optical) effect in this Cs$_{2}$AgTX$_{6}$ family. These insights can thus channelize the advancement of lead-free double perovskites in magnetic/spin anomalous photovoltaic field as well.

cond-mat.mtrl-sci↗
arXiv2023

Optoelectronic and Transport Properties of Vacancy Ordered Double Perovskite Halides: A First-principles Study

In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique optoelectronic properties. Here, we present the stability and the key physical attributes of few selected compounds in a systematic manner using state-of-the-art first-principle calculations. A careful structural and stability analysis via simulating convex hull and compositional phase diagrams for different structural prototypes discloses 14 stable and 1 metastable compounds in this class. The electronic structure calculations using hybrid functional reveals six compounds to acquire band gap in the ideal visible region. These six compounds, namely Cs$_2$SnI$_6$, Cs$_2$PdI$_6$, Cs$_2$TeI$_6$, Cs$_2$TiI$_6$, Cs$_2$PtI$_6$, and Cs$_2$PdBr$_6$, show high optical absorption ($\approx$ 10$^{5}$ cm $^{-1}$) giving rise to high spectroscopic limited maximum efficiency, SLME (15-23\%) in the thin-film thickness range. Close inspection of transport properties reveals polar optical phonon scattering to be the dominant mechanism limiting the overall mobility. Further analysis of the polaron excitations discloses the possibility of large polaron formation at low to moderate defect concentrations. At high defect concentrations, ionized impurity scattering takes over. This suggests that, a simulation based guided control of defect concentrations during synthesis can yield a desired candidate for promissing device application. Additionally, few selected compounds show moderate to high electron mobility values ($\sim$13-63 cm$^2$V$^{-1}$ s$^{-1}$) at room temperature. Overall, the present study paves an important path to help design VODP as Pb-free potential candidates for future optoelectronic applications.

cond-mat.mtrl-sci↗
arXiv2023

Spin-valve nature and giant coercivity of a ferrimagnetic spin semimetal Mn$_2$IrGa

Spin semimetals are amongst the most recently discovered new class of spintronic materials, which exhibit a band gap in one spin channel and semimetallic feature in the other, thus facilitating tunable spin transport. Here, we report Mn$_2$IrGa to be a candidate material for spin semimetal along with giant coercivity and spin-valve characteristics using a combined experimental and theoretical study. The alloy crystallizes in an inverse Heusler structure (without any martensitic transition) with a para- to ferri-magnetic transition at $T_\mathrm{C} \sim$ 243 K. It shows a giant coercive field of about 8.5 kOe (at 2 K). The negative temperature coefficient, relatively low magnitude and weak temperture dependance of electrical resistivity suggest the semimetallic character of the alloy. This is further supported by our specific heat measurement. Magnetoresistance (MR) confirms an irreversible nature (with its magnitude $\sim$1\%) along with a change of sign across the magnetic transition indicating the potentiality of Mn$_2$IrGa in magnetic switching applications. In addition, asymmetric nature of MR in the positive and negative field cycles is indicative of spin-valve characteristics. Our ab-initio calculations confirm the inverse Heusler structure with ferrimagnetic ordering to be the lowest energy state, with a saturation magnetization of 2 $μ_\mathrm{B}$. $<100>$ is found to be the easy magnetic axis with considerable magneto-crystalline anisotropy energy. A large positive Berry flux at/around $Γ$ point gives rise to an appreciable anomalous Hall conductivity ($\sim$-180 S/cm).

cond-mat.mtrl-sci↗
arXiv2023

BERT-Embedding and Citation Network Analysis based Query Expansion Technique for Scholarly Search

The enormous growth of research publications has made it challenging for academic search engines to bring the most relevant papers against the given search query. Numerous solutions have been proposed over the years to improve the effectiveness of academic search, including exploiting query expansion and citation analysis. Query expansion techniques mitigate the mismatch between the language used in a query and indexed documents. However, these techniques can suffer from introducing non-relevant information while expanding the original query. Recently, contextualized model BERT to document retrieval has been quite successful in query expansion. Motivated by such issues and inspired by the success of BERT, this paper proposes a novel approach called QeBERT. QeBERT exploits BERT-based embedding and Citation Network Analysis (CNA) in query expansion for improving scholarly search. Specifically, we use the context-aware BERT-embedding and CNA for query expansion in Pseudo-Relevance Feedback (PRF) fash-ion. Initial experimental results on the ACL dataset show that BERT-embedding can provide a valuable augmentation to query expansion and improve search relevance when combined with CNA.

cs.IR↗
arXiv2023

FeRhCrSi: A new spin semimetal with room temperature spin-valve behavior

Spin semimetals are a recently discovered new class of spintronic materials, which exhibit a band gap in one spin channel while a semimetallic feature in the other and thus allows for tunable spin transport. Here, we present experimental verification of spin semimetallic behavior in FeRhCrSi, a quaternary Heusler alloy with saturation moment 2 $μ_B$ and Curie temperature $>$ 400 K. It crystallises in the L2$_1$ structure with 50$\%$ antisite disorder between Fe and Rh. Below 300 K, it shows a weakly temperature dependent electrical resistivity with negative temperature coefficient, indicating the normal semimetal or spin semimetal behavior. Anomalous magnetoresistance data reveals dominant contribution from asymmetric part, a clear signature of spin-valve nature, which is retained even at room temperature. \textcolor{black}{The asymmetric part of magneto-resistance shows an unusual increase with increasing temperature.} Hall measurements confirm the anomalous nature of conductivity originating from the intrinsic Berry curvature, with holes being the majority carriers. Ab-initio simulation confirms a unique long-range ferrimagnetic ordering to be the ground state, explaining the origin behind the unexpected low saturation moment. The ferrimagnetic disordered structure confirms the spin semimetallic feature of FeRhCrSi, as observed experimentally.

cond-mat.mtrl-sci↗
arXiv2023

CoRuVSi: A potential candidate for spin semimetal with promising spintronic and thermoelectric properties

Based on our experimental and theoretical studies, we report the identification of the quaternary Heusler alloy, CoRuVSi as a new member of the recently discovered spin semimetals class. Spin polarised semimetals possess a unique band structure in which one of the spin bands shows semimetallic nature, while the other shows semiconducting/insulating nature. Our findings show that CoRuVSi possesses interesting spintronic and thermoelectric properties. Magnetization data reveal a weak ferri-/antiferro magnetic ordering at low temperatures, with only a very small moment $\sim$ 0.13 $μ_B$/f.u., attributed to the disorder. Transport results provide strong evidence of semimetallicity dominated by two-band conduction, while magnetoresistance data show a non-saturating, linear, positive, magnetoresistance. Spin polarization measurements using point-contact Andreev reflection spectra reveal a reasonably high spin polarization of $\sim$ 50\%, which matches fairly well with the simulated result. Furthermore, CoRuVSi shows a high thermopower value of $0.7$ $m Watt/ m-K^{2}$ at room temperature with the dominant contribution from the semimetallic bands, rendering it as a promising thermoelectric material as well. Our ab-initio simulation not only confirms a unique semimetallic feature, but also reveals that the band structure hosts a linear band crossing at $\sim$ -0.4 eV below the Fermi level incorporated by a band-inversion. In addition, the observed topological non-trivial features of the band structure is corroborated with the simulated Berry curvature, intrinsic anomalous Hall conductivity and the Fermi surface. The coexistence of many interesting properties relevant for spintronic, topological and thermoelectric applications in a single material is extremely rare and hence this study could promote a similar strategy to identify other potential materials belonging to same class.

physics.app-ph↗
arXiv2023

Double Half-Heusler Alloys X$_2$Ni$_2$InSb (X= Zr/Hf) with promising Thermoelectric Performance: Role of varying structural phases

Double half-heusler alloys are the new class of compounds which can be seen as transmuted version of two single half-heusler with higher flexibility of tuning their properties. Here, we report a detailed study of thermoelectric (TE) properties of two double half-heusler (HH) alloys X$_2$Ni$_2$InSb (X=Hf/Zr), using first-principles calculation. These alloys exhibit a rich phase diagram with the possibility of tetragonal, cubic and solid solution phase at different temperature range. As such, a comparative study of TE properties of all these phases is performed. The ordered phases show quite favorable electronic transport as compared to the disordered ones in both compounds. Lattice thermal conductivity of double HH alloys is lower than their ternary counter-part, making them most promising for TE application. Simulated band gap, obtained using hybrid functional, of ordered phases of Hf$_2$Ni$_2$InSb and Zr$_2$Ni$_2$InSb lie in the range 0.24-0.4 eV and 0.17-0.59 eV respectively, while for disordered phase, it is 0.05- 0.06 eV. Hf$_2$Ni$_2$InSb shows a reasonably high ZT value of $\sim$ 2.19, while Zr$_2$Ni$_2$InSb yields 2.46 at high temperature for n-type conduction in tetragonal phase. The ZT value for p-type conduction is also quite promising ($\sim$ 1.35 and $\sim$ 2.19 for Hf- and Zr-based compounds). In both the compounds, electronic transport (Seebeck and electrical conductivity) plays the dominant role for the high ZT-value. Keeping in mind the promising TE performance, we propose immediate attention from experimentalists to synthesize and cross validate our findings for these new candidate materials.

cond-mat.mtrl-sci↗
arXiv2022

Griffiths' phase behavior of the Weyl semimetal CrFeVGa

We report a combined theoretical and experimental study of a new topological semimetal CrFeVGa with an emphasis on the role of atomic disorder on the magnetoelectronic properties and its applications.CrFeVGa belongs to the quaternary Heusler alloy family and crystallizes in the cubic structure. Synchrotron XRD measurement confirms B2 disorder, which plays a crucial role in dictating the electronic and magnetic properties of the system.

cond-mat.str-el↗
arXiv2022

Weak antilocalization effect and triply degenerate state in Cu-doped CaAuAs

The effect of 50\% Cu doping at the Au site in the topological Dirac semimetal CaAuAs is investigated through electronic band structure calculations, electrical resistivity, and magnetotransport measurements. Electronic structure calculations a suggest broken-symmetry-driven topological phase transition from the Dirac to triple-point state in CaAuAs via alloy engineering. The electrical resistivity of both the CaAuAs and CaAu$_{0.5}$Cu$_{0.5}$As compounds shows metallic behavior. Nonsaturating quasilinear magnetoresistance (MR) behavior is observed in CaAuAs. On the other hand, MR of the doped compound shows a pronounced cusplike feature in the low-field regime. Such behavior of MR in CaAu$_{0.5}$Cu$_{0.5}$As is attributed to the weak antilocalization (WAL) effect. The WAL effect is analyzed using different theoretical models, including the semiclassical $\sim\sqrt{B}$ one which accounts for the three-dimensional WAL and modified Hikami-Larkin-Nagaoka model. Strong WAL effect is also observed in the longitudinal MR, which is well described by the generalized Altshuler-Aronov model. Our study suggests that the WAL effect originates from weak disorder and the spin-orbit coupled bulk state. Interestingly, we have also observed the signature of chiral anomaly in longitudinal MR, when both current and field are applied along the $c$ axis. The Hall resistivity measurements indicate that the charge conduction mechanism in these compounds is dominated by the holes with a concentration $\sim$10$^{20}$ cm$^{-3}$ and mobility $\sim 10^2$ cm$^2$ V$^{-1}$ S$^{-1}$.

cond-mat.str-el↗
arXiv2022

Formation of tungsten carbide by focused ion beam process: A route to high magnetic field resilient patterned superconducting nanostructures

A scale for magnetic field resilience of a superconductor is set by the paramagnetic limit. Comparing the condensation energy of the Bardeen-Cooper-Schrieffer (BCS) singlet ground state with the paramagnetically polarised state suggests that for an applied field ${μ_0}H > 1.8~T_c$ (in SI), singlet pairing is not energetically favourable. Materials exceeding or approaching this limit are interesting from fundamental and technological perspectives. This may be a potential indicator of triplet superconductivity, Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) pairing and other mechanisms involving topological aspects of surface states, and also allow Cooper pair injection at high magnetic fields. We have analysed the microscopic composition of such a material arising from an unexpected source. A microjet of an organo-metallic gas, $\rm {W[(CO)_6]}$ can be decomposed by gallium ion-beam, leaving behind a track of complex residue of gallium, tungsten and carbon with remarkable superconducting properties, like an upper critical field, $H_{c2} > 10~{\rm T} $, above its paramagnetic limit. We carried out Atomic probe tomography to establish the formation of nano-crystalline tungsten carbide (WC) in the tracks and the absence of free tungsten. Supporting calculations show for Ga distributed on the surface of WC, its s,p-orbitals enhance the density of states near the Fermi energy. The observed variation of $H_{c2}(T)$ does not show features typical of enhancement of critical field due to granularity. Our observations may be significant in the context of some recent theoretical calculation of the band structure of WC and experimental observation of superconductivity in WC-metal interface.

cond-mat.supr-con↗
arXiv2022

Disorder-mediated quenching of magnetization in NbVTiAl: Theory and Experiment

In this paper, we present the structural, electronic, magnetic and transport properties of a equiatomic quaternary alloy NbVTiAl. The absence of (111) and (200) peaks in X-ray diffraction (XRD) data confirms the A2-type structure. Magnetization measurements indicate a high Curie temperature and a negligibly small magnetic moment ($\sim 10^{-3} μ_B/f.u.$) These observations are indicative of fully compensated ferrimagnetism in the alloy. Temperature-dependent resistivity indicates metallic nature. Ab-initio calculation of fully ordered NbVTiAl structure confirms a nearly half metallic behavior with a high spin polarization ($\sim$ 90 \%) and a net magnetic moment of 0.8 $μ_B/f.u.$ (in complete contrast to the experimental observation). One of the main objective of the present paper is to resolve and explain the long-standing discrepancy between theoretical prediction and experimental observation of magnetization for V-based quaternary Heusler alloys, in general. To gain an in-depth understanding, we modelled various disordered states and its subsequent effect on the magnetic and electronic properties. The discrepancy is attributed to the A2 disorder present in the system, as confirmed by our XRD data. The presence of disorder also causes the emergence of finite states at the Fermi level, which impacts the spin polarization of the system.

cond-mat.mtrl-sci↗