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DOE OSTI2026

Environment-imposed selection rules for nuclear-spin conversion of H 2 in molecular crystals

Nuclear-spin conversion in molecular hydrogen is governed by strict symmetry rules that typically require magnetic fields or catalytic surfaces to break. Here we demonstrate that the intrinsic tensor composition of a non-magnetic molecular crystal field can impose and relax these rules without external fields. High-resolution infrared spectra of H 2 in crystalline CO 2 reveal large rank-2 (quadrupolar) crystal-field splittings of the 𝑚 sublevels, while nuclear-spin conversion occurs only through 𝛥𝑚 = 0 channels. Replacing CO 2 with polar N 2 O introduces rank-1 (dipole) components that partially open 𝛥⁢𝑚 ≠ 0 pathways, while incorporation of paramagnetic NO 2 fully lifts the restriction. Furthermore, these results establish a direct correspondence between crystal-field tensor rank and nuclear-spin dynamics, introducing a general symmetry-based framework for designing and controlling spin-isomer populations and quantum-state connectivity in molecular solids.

McLane, Nathan [University of Maryland, College Pa↗

DOE OSTI2021

High-resolution spectroscopy of neutral Yb atoms in a solid Ne matrix

Here, we present an experimental and theoretical study of the absorption and emission spectra of Yb atoms in a solid Ne matrix at a resolution of 0.025 nm. Five absorption bands were identified as due to transitions from the 4 f 14 5 d 0 6 s 2 1 S 0 ground-state configuration to 4 f 14 5 d 0 6 s 6 p and 4 f 13 5 d 1 6 s 2 configurations. The two lowest-energy bands were assigned to outer-shell transitions to 6 s 6 p 3 P 1 and 1 P 1 atomic states and displayed the structure of a broad doublet and an asymmetric triplet, respectively. The remaining three higher-frequency bands were assigned to inner-shell transitions to distinct J = 1 states arising from the 4 f 13 5 d 1 6 s 2 configuration and were highly structured with narrow linewidths. A classical simulation was performed to identify the stability and symmetry of possible trapping sites in the Ne crystal. It showed that the overarching 1 + 2 structure of the high-frequency bands could be predominantly ascribed to crystal-field splitting in the axial field of a 10-atom vacancy of C 4 v symmetry. Their prominent substructures were shown to be manifestations of phonon sidebands associated with the zero-phonon lines on each crystal-field state. Unprecedented for a metal–rare-gas system, resolution of individual phonon states on an allowed electronic transition was possible under excitation spectroscopy which reflects the semiquantum nature of solid Ne. In contrast to the absorption spectra, emission spectra produced by steady-state excitation into the 1 P 1 absorption band consisted of simple, unstructured fluorescence bands.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W 2 ⁢CO ⁢𝑋 (𝑋=S, Se, Te)

Rashba spin-orbit coupling (RSOC) facilitates spin manipulation without relying on an external magnetic field, opening up exciting possibilities for advanced spintronic devices. In this paper, we examine the effects of crystal momentum (𝑘) nonlinearity and anisotropy on the conventional Rashba effect, with a particular focus on their impact on the spin Hall conductivity (SHC) in a newly predicted family of 2D Janus materials, W 2 ⁢CO⁢𝑋 (𝑋 =S, Se, Te). Using first-principles density functional theory calculations, we confirm the dynamical and mechanical stability of the studied 2D materials. Strikingly, this materials family exhibits pronounced nonlinear Rashba spin splitting at the Γ point of Brillouin zone near the Fermi level, which cannot be adequately described by the linear-𝑘 Rashba model. Therefore, third-order momentum contributions (𝑘 3 ) must be incorporated into the Rashba Hamiltonian. Our analysis reveals that among the studied systems, W 2 ⁢COS exhibits the highest 𝑘 3 contribution of −45.9 eV Å 3 , despite having the lowest linear Rashba constant. Here, a detailed analysis of electronic structure reveals topologically nontrivial behavior in these 2D materials, yielding sizable SHC that is primarily governed by the nonlinear Rashba effect. Notably, these materials also exhibit large spin Hall angle (0.018–2.5 at E 𝐹 ), which is comparable to that of in bulk topological insulators like Bi 2 ⁢Se 3 and Bi 2 ⁢Te 3 , and surpassing those in narrow bandgap bulk semiconductors GeTe and SnTe, as well as heavy metals such as Pt. Sizable SHC, large spin Hall angles, and the ability to tune SHC via electric fields without altering the topological properties, rooted in the crystal field splitting, underscore the potential of these materials for spintronic applications.

Electronic structure↗

DOE OSTI2023

Strong Axiality in a Dysprosium(III) Bis(borolide) Complex Leads to Magnetic Blocking at 65 K

Substituted dysprosocenium complexes of the type [Dy(Cp R ) 2 ] + exhibit slow magnetic relaxation at cryogenic temperatures and have emerged as top-performing single-molecule magnets. The remarkable properties of these compounds derive in part from the strong axial ligand field afforded by the cyclopentadiene anions, and the design of analogous compounds with even stronger ligand fields is one promising route toward identifying new single-molecule magnets that retain a magnetic memory at even higher temperatures. Here, we report the synthesis and characterization of a dysprosium bis(borolide) compound, [K(18-crown-6)][Dy(BC 4 Ph 5 ) 2 ] (1), featuring the dysprosocenate anion [Dy(BC 4 Ph 5 ) 2 ] - with a pseudoaxial coordination environment afforded by two dianionic pentaphenyl borolide ligands. Variable-field magnetization data reveal open magnetic hysteresis up to 66 K, establishing 1 as a top-performing single-molecule magnet among its dysprosocenium analogues. Ac magnetic susceptibility data indicate that 1 relaxes via an Orbach mechanism above ~80 K with U eff = 1500(100) cm -1 and τ 0 = 10 -12.0(9) s, whereas Raman relaxation and quantum tunneling of the magnetization dominate at lower temperatures. Compound 1 exhibits a 100 s blocking temperature of 65 K, among the highest reported for dysprosium-based single-molecule magnets. Ab initio spin dynamics calculations support the experimental U eff and τ 0 values and enable a quantitative comparison of the relaxation dynamics of 1 and two representative dysprosocenium cations, yielding additional insights into the impact of the crystal field splitting and vibronic coupling on the observed relaxation behavior. Importantly, compound 1 represents a step toward the development of alternatives to substituted dysprosocenium single-molecule magnets with increased axiality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Resolution of zigzag magnetic correlations in Na-deficient Na x IrO 3 without long-range ordering

The materials search for Kitaev quantum spin liquids led to the discovery of many honeycomb lattice materials. Much attention has been paid to materials without magnetic order down to the lowest temperatures. The newly synthesized Na-deficient Na x IrO 3 has been found to bear no sign of long-range magnetic order above 1 K from physical property measurements. In this paper, we report momentum-and energy-resolved excitation spectra in Na-deficient Na x IrO 3 measured using a resonant inelastic x-ray scattering spectrometer. Orbital excitation spectra show that the octahedral and trigonal crystal field splittings are larger in Na x IrO 3 than in Na 2 IrO 3 . On the other hand, the low-energy spectrum at low temperature shows a wave-vector dispersion and a spectral weight distribution that are similar to those of Na 2 IrO 3 , revealing that the two-dimensional zigzag magnetic correlations in Na x IrO 3 are similar to those in Na 2 IrO 3 in terms of the ordered magnetic moment direction and three dynamically fluctuating zigzag orders. The azimuth angle dependence of the low-energy spectrum corroborates these results. The two-dimensional zigzag magnetic correlations rapidly weaken until 50 K. At high temperatures, the spectral weight distribution of the low-energy excitation resembles that of the pure Kitaev model, indicating that the Kitaev interaction dominates the dynamic magnetic response at high temperature. Here we suggest that the larger crystal field and distortion and the weakened longer-range Heisenberg exchange interactions due to the Na deficiency in Na x IrO 3 contribute to bring Na x IrO 3 away from the zigzag long-range magnetic order phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1997

Optical Characterization and 2,525 micron Lasing of Cr(2+):Cd(0.85)Mn(0.15)Te

Transition metal doped solids are of significant current interest for the development of tunable solid-state lasers for the near and mid-infrared (1-4 pm) spectral region. Applications of these lasers include basic research in atomic, molecular, and solid-state physics, optical communication, medicine, and environmental studies of the atmosphere. In transition metal based laser materials, absorption and emission of light arises from electronic transitions between crystal field split energy levels of 3d transition metal ions. The optical spectra generally exhibit broad bands due to the strong interaction between dopant and host (electron-phonon coupling). Broad emission bands offer the prospect of tunable laser activity over a wide wavelength range, e.g. the tuning range of Ti:Sapphire extends from 700-1100 run. The only current transition metal laser operating in the mid-infrared wavelength region (1.8-2.4 micro-m) is CO(2+):MgF2, but its performance is severely limited due to strong nonradiative decay at room temperature. Based on lifetime data, the quantum efficiency is estimated to be less than 3 deg/0 11,21. In general, the probability for non-radiative decay via multi-phonon relaxation increases with decreasing energy gap between ground and excited state. Therefore, efficient transition metal lasers beyond -1.6 micro-m are rare. Recently, tunable laser activity around 2.3 micro-m was observed from Cr doped ZnS and ZnSe. The new lasing center in these materials was identified as Cr(2+) occupying the tetrahedral Zn site. Tetrahedrally coordinated optical centers are rather unusual among transition metal lasers. Their potential usefulness, however, has been demonstrated by the recent development of near infrared laser materials such as Cr:forsterite and Cr:YAG, which are based on tetrahedrally coordinated Cr(4+) ions. According to the Laporte selection rule, electric-dipole transition within the optically active 3d-electron shells are parity forbidden. However, a static acentric electric crystal field or the coupling of asymmetric phonons can force electric-dipole transitions by the admixture of wave functions with opposite parity. Tetrahedral sites lack inversion symmetry which provides the odd-parity field necessary to relax the parity selection rule. Therefore, high absorption and emission cross sections are observed. An enhanced radiative emission rate is also expected to reduce the detrimental effect of non-radiative decay. Motivated by the initial results on Cr doped ZnS and ZnSe, we have started a comprehensive effort to study Cr(2+) doped II-VI semiconductors for solid-state laser applications. In this paper we present the optical properties and the demonstration of mid-infrared lasing from Cr doped Cd(0.85)Mn(0.15)Te.

Davis, V. R.↗

DOE OSTI2021

Towards cubic symmetry for Ir 4 + : Structure and magnetism of the antifluorite K 2 IrBr 6

Here, crystal structure, electronic state of Ir 4 + , and magnetic properties of the antifluorite compound K 2 IrBr 6 are studied using high-resolution synchrotron x-ray diffraction, resonant inelastic x-ray scattering (RIXS), thermodynamic and transport measurements, and ab initio calculations. The crystal symmetry is reduced from cubic at room temperature to tetragonal below 170 K and eventually to monoclinic below 122 K. These changes are tracked by the evolution of the noncubic crystal-field splitting Δ measured by RIXS. Nonmonotonic changes in Δ are ascribed to the competing effects of the tilt, rotation, and deformation of the IrBr 6 octahedra as well as tetragonal strain on the electronic levels of Ir 4 + . The Néel temperature of T N = 11.9 K exceeds that of the isostructural K 2 IrCl 6 , and the magnitude of frustration on the fcc spin lattice decreases. We argue that the replacement of Cl by Br weakens electronic correlations and enhances magnetic couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Kβ X-ray Emission Spectra Analysis Using Bayesian Optimization

The Kβ X-ray emission spectrum of 3 d transition metals is rich with electronic and structural information due to strong exchange interactions with the valence shell of the metal, and has become crucial for understanding their spin and oxidation states. The spectrum is commonly treated using crystal-field multiplet theory, a semi-empirical theory that uses tunable parameters to control the strength of the effects present in X-ray emission spectroscopy (XES). However, determining the experimental values of these parameters remains a challenge. We present a methodology that applies Bayesian optimization to crystal-field multiplet theory to determine parameter values. The algorithm is tested on the X-ray emission spectra of a collection of Mn, Co, and Ni oxides. We are able to find optimal values for the four most impactful parameters: Slater−Condon reduction factors F dd , F pd , and G pd , and crystal field splitting 10 Dq . The algorithm produces significantly improved accuracy compared to current analysis methods, and probes interparameter dependencies by modeling the error landscape. This advancement enhances XES analysis by offering an approach of obtaining quantitative electronic structural information on 3 d transition metal valence shells, facilitating applications across various scientific fields.

Bayesian optimization↗

DOE OSTI2024

A Four‐Coordinate Pr 4+ Imidophosphorane Complex

Abstract The imidophosphorane ligand, [NP t Bu 3 ] − ( t Bu= tert ‐butyl), enables isolation of a pseudo‐tetrahedral, tetravalent praseodymium complex, [Pr 4+ (NP t Bu 3 ) 4 ] ( 1‐Pr ), which is characterized by a suite of physical characterization methods including single‐crystal X‐ray diffraction, electron paramagnetic resonance, and L 3 ‐edge X‐ray near‐edge spectroscopies. Variable‐temperature direct‐current magnetic susceptibility data, supported by multiconfigurational quantum chemical calculations, demonstrate that the electronic structure diverges from the isoelectronic Ce 3+ analogue, driven by increased crystal field. The four‐coordinate environment around Pr 4+ in 1‐Pr , which is unparalleled in reported extended solid systems, provides a unique opportunity to study the interplay between crystal field splitting and spin‐orbit coupling in a molecular tetravalent lanthanide within a pseudo‐tetrahedral coordination geometry.

Boggiano, Andrew C.↗

DOE OSTI2024

A Four‐Coordinate Pr 4+ Imidophosphorane Complex

Boggiano, Andrew C.↗

DOE OSTI2020

Atomic cooperation in enhancing magnetism: (Fe, Cu)-doped CeCo 5

Developing permanent magnet alloys with decreased critical elements (e.g., Nd, Dy, and Co) requires identifying compositions and structures with uniaxial magneto-crystalline anisotropy energy (MAE), large magnetization, and a high ferromagnetic transition temperature (Curie temperature - T C ). One approach to minimizing the critical elements in potential permanent magnet alloys is to use overly produced Ce, which is less critical. Furthermore, reducing Co content in RCo 5 (R = Rare Earth) alloys is necessary since Co is also a critical element. An obvious choice for decreasing Co content is a substitution with non-critical Fe. However, the Fe is not stable in the lattice due to the reduced number of d -electrons. Concomitant substitution of Cu stabilizes Fe substitution. Employing first-principles electronic structure theory, we identify the weakly localized nature of cobalt in CeCo 5 , which causes high uniaxial magnetic anisotropy of ~10 MJ/m 3 . In contrast, substituted Cu delocalizes the Co’s 3 d -states, resulting in lower anisotropy. Calculations show that 10% Cu can stabilize 20% Fe subsituted for Co, which significantly enhances magnetic moment in the Ce (Co, Fe, Cu) 5 . We report this prediction is in good agreement with a single-crystal experiment in which the optimal composition was identified to be 15% of Fe and 12% Cu. The competitive non-equivalent Co sites preferred by Cu and Fe, a unique electronic structure including exchange and crystal field splitting, and rigid band shift variation are borne by 3 d states of Co, Fe, and Cu around the Fermi level, all play an essential role in tuning the magnetic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Expanding the Transuranic Metal–Organic Framework Portfolio: The Optical Properties of Americium(III) MOF-76

Reported here is the synthesis, crystal structure, and solid-state characterization of a new americium containing metal–organic framework (MOF), [Am(C 9 H 3 O 6 )(H 2 O)], MOF-76(Am). This material is constructed from Am 3+ metal centers and 1,3,5-tricarboxylic acid (BTC) ligands, forming a porous three-dimensional framework that is isostructural with several known trivalent lanthanide (Ln) analogs (e.g., Ce, Nd, and Sm–Lu). The Am 3+ ions have seven coordinates and assume a distorted, capped trigonal prismatic geometry with C1 symmetry. The Am 3+ –O bonds were studied via infrared spectroscopy and compared to several MOF-76(Ln) analogs, where Ln = Nd 3+ , Eu 3+ , Tb 3+ , and Ho 3+ . The results show that the strength of the ligand carboxylate stretching and bending modes increase with Nd 3+ < Eu 3+ < Am 3+ < Tb 3+ < Ho 3+ , suggesting the metal–oxygen bonds are predominantly ionic. Optical absorbance spectroscopy measurements reveal strong f–f transitions; some exhibit pronounced crystal field splitting. The photoluminescence spectrum contains weak Am 3+ -based emission that is achieved through direct and indirect metal center excitation. The weak emissive behavior is somewhat surprising given that ligand-to-metal resonance energy transfer is efficient in the isoelectronic Eu 3+ (4f 6 ) and related Tb 3+ (4f 8 ) analogs. The optical properties were explored further within a series of heterometallic MOF-76(Tb 1–x Am x ) (x = 0.8, 0.2, and 0.1) samples, and the results reveal enhanced Am 3+ photoluminescence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Emergent and robust ferromagnetic-insulating state in highly strained ferroelastic LaCoO 3 thin films

Transition metal oxides are promising candidates for the next generation of spintronic devices due to their fascinating properties that can be effectively engineered by strain, defects, and microstructure. An excellent example can be found in ferroelastic LaCoO 3 with paramagnetism in bulk. In contrast, unexpected ferromagnetism is observed in tensile-strained LaCoO 3 films, however, its origin remains controversial. Here we simultaneously reveal the formation of ordered oxygen vacancies and previously unreported long-range suppression of CoO 6 octahedral rotations throughout LaCoO 3 films. Supported by density functional theory calculations, we find that the strong modification of Co 3d-O 2p hybridization associated with the increase of both Co-O-Co bond angle and Co-O bond length weakens the crystal-field splitting and facilitates an ordered high-spin state of Co ions, inducing an emergent ferromagnetic-insulating state. Our work provides unique insights into underlying mechanisms driving the ferromagnetic-insulating state in tensile-strained ferroelastic LaCoO 3 films while suggesting potential applications toward low-power spintronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Importance of enforcing Hund’s rules in density functional theory calculations of rare earth magnetocrystalline anisotropy

Density functional theory (DFT) and its extensions, such as DFT+U and DFT+dynamical mean-field theory, are invaluable for studying magnetic properties in solids. However, rare-earth (R) materials remain challenging due to self-interaction errors and the lack of proper orbital polarization. We show how the orbital dependence of self-interaction error contradicts Hund’s rules and plagues magnetocrystalline anisotropy (MA) calculations, and how analyzing DFT states that respect Hund’s rules can mitigate this issue. We benchmark MA in RCo 5 , R 2 Fe 14 B, and RFe 12 , extending prior work on RMn 6 Sn 6 , achieving excellent agreement with experiments. Additionally, we illustrate a semi-analytical perturbation approach that treats crystal fields as a perturbation in the large spin-orbit coupling limit. Using Gd-4f crystal-field splitting, this method provides a microscopic understanding of MA and enables rapid screening of high-MA materials.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Compressive strain turns 𝑠 ± - into 𝑑-wave pairing in a one-unit-cell La 3 ⁢Ni 2 ⁢O 7 thin film via substrate-induced hole doping

Motivated by recent reports of ambient-pressure superconductivity in La 3 ⁢Ni 2⁢ O 7 films grown on LaSrAlO 4 , we investigate the superconducting instability in a one-unit-cell (1UC) thin film using ab initio and random-phase approximation techniques. Compared to the high-pressure bulk system, the ratio of interlayer 𝑑 3⁢𝑧 2 −𝑟 2 hopping to intralayer 𝑑 𝑥 2 −𝑦 2 hopping is suppressed in the 1UC thin film, and the crystal-field splitting of the 𝑒 𝑔 orbitals is increased. Here, our calculation indicates that spin-fluctuation-driven pairing correlations are weak for the stoichiometric case at ambient pressure, but increase significantly under hole doping. The leading pairing symmetry is also found to change by hole doping. Specifically, we obtain a leading 𝑑 𝑥 2 −𝑦 2 pairing state at moderate hole doping, followed by a 𝑑 𝑥⁢𝑦 state at higher doping. These states are driven by intraband spin-fluctuation scattering within the 𝛾 hole pocket centered around the 𝑀 point, and arise primarily from states in the Ni layer farther from the substrate. These results strongly suggest that the thin-film superconducting samples are hole-doped and that pairing in this system predominantly arises in the layer, as opposed to the interlayer pairing in the pressurized bulk system.

Zhang, Yang [Oak Ridge National Laboratory (ORNL),↗

DOE OSTI2021

Structural disorder-driven topological phase transition in noncentrosymmetric BiTeI

In this work, we investigate using local structural disorder to induce a topologically nontrivial phase in a solid state system. Using first-principles calculations, we introduce structural disorder in the trivial insulator BiTeI and observe the emergence of a topological insulating phase. By modifying the bonding environments, the crystal-field splitting is enhanced, with spin-orbit interactions producing a band inversion in the bulk electronic structure. Analysis of the Wannier charge centers and the surface electronic structure reveals a strong topological insulator with Dirac surface states. Finally, we propose a prescription for inducing topological states from disorder in crystalline materials. Understanding how local environments produce topological phases is a key step for predicting disordered and amorphous topological materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Intertwined charge, spin, and pairing orders in doped iron ladders

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe2S3. The model is constructed by using ab initio hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the (π,0) magnetic ordering at half filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard U coupling, other magnetic patterns, such as (0,π), are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intraorbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge density wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such a scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Critical role of magnetic moments in heavy-fermion materials: Revisiting mysteries of SmB 6

Heavy-fermion family exhibits fascinating and often puzzling properties due to the presence of open-shell f ions and the complexity of the associated charge, orbital, and spin degrees of freedom. SmB 6 is a prototypical heavy-fermion compound that is electrically insulating but yet it displays quantum oscillations, which are a telltale signature of the metallic state. Adding to the enigma is the possibility that SmB 6 is a topological Kondo insulator. Here, by treating the spin degree of freedom on an equal footing with other degrees of freedom using the parameter-free strongly-constrained and appropriately-normed (SCAN) density functional, we explore the ground-state electronic structure of SmB6. A number of competing magnetic phases lying very closely in energy are found, indicating the key role of spin fluctuations in the material. The computed band structure, crystal-field splittings in the f-electron complex, the heavy effective electron mass at the Fermi energy, and the large specific heat are all in good agreement with the corresponding experimental results. In particular, our predicted FS explains the experimentally observed bulk quantum oscillations as well as the low electrical conductivity of SmB 6 . The topological Kondo state of SmB6 is shown to be robust regardless of its magnetic configuration. The excellent performance of SCAN in heavy-fermion systems is explained in terms of its ability to treat self-interaction errors and symmetry breaking within the framework of the density functional theory. Our study provides a new approach for modeling heavy-fermion materials

36 MATERIALS SCIENCE↗