Showing papers on "Electronic structure published in 2020"

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Abstract: CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations.

Abstract: CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2k to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

Quantum Algorithms for Quantum Chemistry and Quantum Materials Science.

Abstract: As we begin to reach the limits of classical computing, quantum computing has emerged as a technology that has captured the imagination of the scientific world. While for many years, the ability to execute quantum algorithms was only a theoretical possibility, recent advances in hardware mean that quantum computing devices now exist that can carry out quantum computation on a limited scale. Thus, it is now a real possibility, and of central importance at this time, to assess the potential impact of quantum computers on real problems of interest. One of the earliest and most compelling applications for quantum computers is Feynman's idea of simulating quantum systems with many degrees of freedom. Such systems are found across chemistry, physics, and materials science. The particular way in which quantum computing extends classical computing means that one cannot expect arbitrary simulations to be sped up by a quantum computer, thus one must carefully identify areas where quantum advantage may be achieved. In this review, we briefly describe central problems in chemistry and materials science, in areas of electronic structure, quantum statistical mechanics, and quantum dynamics that are of potential interest for solution on a quantum computer. We then take a detailed snapshot of current progress in quantum algorithms for ground-state, dynamics, and thermal-state simulation and analyze their strengths and weaknesses for future developments.

High-throughput calculations of magnetic topological materials

Abstract: The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators1–3, have directed fundamental research in solid-state materials. Topological quantum chemistry4 has enabled the understanding of and the search for paramagnetic topological materials5,6. Using magnetic topological indices obtained from magnetic topological quantum chemistry (MTQC)7, here we perform a high-throughput search for magnetic topological materials based on first-principles calculations. We use as our starting point the Magnetic Materials Database on the Bilbao Crystallographic Server, which contains more than 549 magnetic compounds with magnetic structures deduced from neutron-scattering experiments, and identify 130 enforced semimetals (for which the band crossings are implied by symmetry eigenvalues), and topological insulators. For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be fed into the algorithm of MTQC to determine the topology of each magnetic material. Several of these materials display previously unknown topological phases, including symmetry-indicated magnetic semimetals, three-dimensional anomalous Hall insulators and higher-order magnetic semimetals. We analyse topological trends in the materials under varying interactions: 60 per cent of the 130 topological materials have topologies sensitive to interactions, and the others have stable topologies under varying interactions. We provide a materials database for future experimental studies and open-source code for diagnosing topologies of magnetic materials. High-throughput calculations are performed to predict approximately 130 magnetic topological materials, with complete electronic structure calculations and topological phase diagrams.

Boron-Induced Electronic-Structure Reformation of CoP Nanoparticles Drives Enhanced pH-Universal Hydrogen Evolution.

Abstract: Even though transition-metal phosphides (TMPs) have been developed as promising alternatives to Pt catalyst for the hydrogen evolution reaction (HER), further improvement of their performance requires fine regulation of the TMP sites related to their specific electronic structure. Herein, for the first time, boron (B)-modulated electrocatalytic characteristics in CoP anchored on the carbon nanotubes (B-CoP/CNT) with impressive HER activities over a wide pH range are reported. The HER performance surpasses commercial Pt/C in both neutral and alkaline media at large current density (>100 mA cm-2 ). A combined experimental and theoretical study identified that the B dopant could reform the local electronic configuration and atomic arrangement of bonded Co and adjacent P atoms, enhance the electrons' delocalization capacity of Co atoms for high electrical conductivity, and optimize the free energy of H adsorption and H2 desorption on the active sites for better HER kinetics.

Photoinduced Defect Engineering: Enhanced Photothermal Catalytic Performance of 2D Black In 2 O 3− x Nanosheets with Bifunctional Oxygen Vacancies

Abstract: Photothermal CO2 reduction technology has attracted tremendous interest as a solution for the greenhouse effect and energy crisis, and thereby it plays a critical role in solving environmental problems and generating economic benefits. In2 O3- x has emerged as a potential photothermal catalyst for CO2 conversion into CO via the light-driven reverse water gas shift reaction. However, it is still a challenge to modulate the structural and electronic characteristics of In2 O3 to enhance photothermocatalytic activity synergistically. In this work, a novel route to activate inert In(OH)3 into 2D black In2 O3- x nanosheets via photoinduced defect engineering is proposed. Theoretical calculations and experimental results verify the existence of bifunctional oxygen vacancies in the 2D black In2 O3- x nanosheets host, which enhances light harvesting and chemical adsorption of CO2 molecules dramatically, achieving 103.21 mmol gcat -1 h-1 with near-unity selectivity for CO generation and meanwhile excellent stability. This study reveals an exciting phenomenon that light is an ideal external stimulus on the layered In2 O3 system, and its electronic structure can be adjusted efficiently through photoinduced defect engineering; it can be anticipated that this synthesis strategy can be extended to wider application fields.

Flat bands in twisted bilayer transition metal dichalcogenides

Abstract: The crystal structure of a material creates a periodic potential that electrons move through giving rise to its electronic band structure. When two-dimensional materials are stacked, the resulting moire pattern introduces an additional periodicity so that the twist angle between the layers becomes an extra degree of freedom for the resulting heterostructure. As this angle changes, the electronic band structure is modified leading to the possibility of flat bands with localized states and enhanced electronic correlations1–6. In transition metal dichalcogenides, flat bands have been theoretically predicted to occur for long moire wavelengths over a range of twist angles around 0° and 60° (ref. 4) giving much wider versatility than magic-angle twisted bilayer graphene. Here, we show the existence of a flat band in the electronic structure of 3° and 57.5° twisted bilayer WSe2 samples using scanning tunnelling spectroscopy. Our direct spatial mapping of wavefunctions at the flat-band energy show that the localization of the flat bands is different for 3° and 57.5°, in agreement with first-principles density functional theory calculations4. Using scanning tunnelling spectroscopy, the flat bands in twisted bilayer WSe2 are shown near both 0° and 60° twist angles.

OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features.

Abstract: We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbital features and a graph neural-network architecture. OrbNet is shown to outperform existing methods in terms of learning efficiency and transferability for the prediction of density functional theory results while employing low-cost features that are obtained from semi-empirical electronic structure calculations. For applications to datasets of drug-like molecules, including QM7b-T, QM9, GDB-13-T, DrugBank, and the conformer benchmark dataset of Folmsbee and Hutchison [Int. J. Quantum Chem. (published online) (2020)], OrbNet predicts energies within chemical accuracy of density functional theory at a computational cost that is 1000-fold or more reduced.

A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure

Abstract: The characteristic of π electrons has a crucial role in determining various properties of chemical systems, such as reactivity, aromaticity and spectroscopy. There are a large number of methods could be used for investigating π electronic structure, for example, the well-known electron localization function and multicenter bond order. For completely planar systems, the π molecular orbitals can be unambiguously identified and thus studying their π electronic structure is easy. However, for non-planar systems, identification of π orbitals and then analysis of π electrons are often not trivial. In this work, based on localized molecular orbitals (LMOs), we propose a conceptually simple and easy way to automatically identify π orbitals for any kind of systems, which makes subsequent analyses of π electrons straightforward. In addition, we show that the identified π LMOs can also be used to reliably estimate π component of molecular orbitals or other kinds of orbitals. The method proposed in this work has been implemented into our wavefunction analysis code Multiwfn as a key ingredient of standard analysis protocol for π electrons. Application examples given in this article illustrated that this protocol makes analysis of π electronic structure for a wide variety of chemical systems unprecedentedly convenient and reliable.

Extreme tensile strain states in La0.7Ca0.3MnO3 membranes.

Abstract: A defining feature of emergent phenomena in complex oxides is the competition and cooperation between ground states. In manganites, the balance between metallic and insulating phases can be tuned by the lattice; extending the range of lattice control would enhance the ability to access other phases. We stabilized uniform extreme tensile strain in nanoscale La0.7Ca0.3MnO3 membranes, exceeding 8% uniaxially and 5% biaxially. Uniaxial and biaxial strain suppresses the ferromagnetic metal at distinctly different strain values, inducing an insulator that can be extinguished by a magnetic field. Electronic structure calculations indicate that the insulator consists of charge-ordered Mn4+ and Mn3+ with staggered strain-enhanced Jahn-Teller distortions within the plane. This highly tunable strained membrane approach provides a broad opportunity to design and manipulate correlated electron states.

Measuring All Compatible Operators in One Series of Single-Qubit Measurements Using Unitary Transformations.

Abstract: The Variational Quantum Eigensolver approach to the electronic structure problem on a quantum computer involves measurement of the Hamiltonian expectation value. Formally, quantum mechanics allows ...

Electronic structure of the parent compound of superconducting infinite-layer nickelates

Abstract: The search continues for nickel oxide-based materials with electronic properties similar to cuprate high-temperature superconductors1-10. The recent discovery of superconductivity in the doped infinite-layer nickelate NdNiO2 (refs. 11,12) has strengthened these efforts. Here, we use X-ray spectroscopy and density functional theory to show that the electronic structure of LaNiO2 and NdNiO2, while similar to the cuprates, includes significant distinctions. Unlike cuprates, the rare-earth spacer layer in the infinite-layer nickelate supports a weakly interacting three-dimensional 5d metallic state, which hybridizes with a quasi-two-dimensional, strongly correlated state with [Formula: see text] symmetry in the NiO2 layers. Thus, the infinite-layer nickelate can be regarded as a sibling of the rare-earth intermetallics13-15, which are well known for heavy fermion behaviour, where the NiO2 correlated layers play an analogous role to the 4f states in rare-earth heavy fermion compounds. This Kondo- or Anderson-lattice-like 'oxide-intermetallic' replaces the Mott insulator as the reference state from which superconductivity emerges upon doping.

Direct probing of atomically dispersed Ru species over multi-edged TiO2 for highly efficient photocatalytic hydrogen evolution

Abstract: A cocatalyst is necessary for boosting the electron-hole separation efficiency and accelerating the reaction kinetics of semiconductors. As a result, it is of critical importance to in situ track the structural evolution of the cocatalyst during the photocatalytic process, but it remains very challenging. Here, atomically dispersed Ru atoms are decorated over multi-edged TiO2 spheres for photocatalytic hydrogen evolution. Experimental results not only demonstrate that the photogenerated electrons can be effectively transferred to the isolated Ru atoms for hydrogen evolution but also imply that the TiO2 architecture with multi-edges might facilitate the charge separation and transport. The change in valence and the evolution of electronic structure of Ru sites are well probed during the photocatalytic process. Specifically, the optimized catalyst produces the hydrogen evolution rate of 7.2 mmol g-1 hour-1, which is much higher than that of Pt-based cocatalyst systems and among the highest reported values.

Superior Carrier Lifetimes Exceeding 6 µs in Polycrystalline Halide Perovskites.

Abstract: Lead halide perovskite films have witnessed rapid progress in optoelectronic devices, whereas polycrystalline heterogeneities and serious native defects in films are still responsible for undesired recombination pathways, causing insufficient utilization of photon-generated charge carriers. Here, radiation-enhanced polycrystalline perovskite films with ultralong carrier lifetimes exceeding 6 μs and single-crystal-like electron-hole diffusion lengths of more than 5 μm are achieved. Prolongation of charge-carrier activities is attributed to the electronic structure regulation and the defect elimination at crystal boundaries in the perovskite with the introduction of phenylmethylammonium iodide. The introduced electron-rich anchor molecules around the host crystals prefer to fill the halide/organic vacancies at the boundaries, rather than form low-dimensional phases or be inserted into the original lattice. The weakening of the electron-phonon coupling and the excitonic features of the photogenerated carriers in the optimized films, which together contribute to the enhancement of carrier separation and transportation, are further confirmed. Finally the resultant perovskite films in fully operating solar cells with champion efficiency of 23.32% are validated and a minimum voltage deficit of 0.39 V is realized.

Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride

Abstract: Highly correlated orbitals coupled with phonons in two-dimension are identified for paramagnetic and optically active boron vacancy in hexagonal boron nitride by first principles methods which are responsible for recently observed optically detected magnetic resonance signal. Here, we report ab initio analysis of the correlated electronic structure of this center by density matrix renormalization group and Kohn-Sham density functional theory methods. By establishing the nature of the bright and dark states as well as the position of the energy levels, we provide a complete description of the magneto-optical properties and corresponding radiative and non-radiative routes which are responsible for the optical spin polarization and spin dependent luminescence of the defect. Our findings pave the way toward advancing the identification and characterization of room temperature quantum bits in two-dimensional solids.

Revealing the oxygen reduction reaction activity origin of single atoms supported on g-C3N4 monolayers: a first-principles study

Abstract: Herein, the potential of single transition metal atoms (TM, from Ti to Au) supported on g-C3N4 (TM/g-C3N4) for the oxygen reduction reaction (ORR) was investigated by first-principles calculations. It was demonstrated that the TM atoms can remain stable in the cavity of g-C3N4 and interact with the substrate via charge transfer from the TM atoms to g-C3N4. Among all the TM/g-C3N4 samples, Pd/g-C3N4 stands out with a low overpotential of 0.46 V, showing good performance for ORR; thus, it has great potential to replace the noble Pt catalyst. The ORR activity of TM/g-C3N4 is a function of ΔE*OH (an energy descriptor). Furthermore, the d-band center and ICOHP (electronic structure descriptors) can quantitatively describe the variation trend of ΔE*OH in addition to Bader charge analysis (a charge transfer descriptor). Considering the number of d orbital electrons and the electronegativity of TM, φ (an intrinsic descriptor) can be applied to predict and reveal the origin of the ORR activity. A bridge from intrinsic characteristics to electronic structures, to charge transfer, to electronic structures and then to adsorption energy has been established, which is conducive to better reveal the ORR activity origin and provide guidance for designing effective ORR electrocatalysts.

Transform-Limited Photons From a Coherent Tin-Vacancy Spin in Diamond.

Abstract: Solid-state quantum emitters that couple coherent optical transitions to long-lived spin qubits are essential for quantum networks. Here we report on the spin and optical properties of individual tin-vacancy (SnV) centers in diamond nanostructures. Through cryogenic magneto-optical and spin spectroscopy, we verify the inversion-symmetric electronic structure of the SnV, identify spin-conserving and spin-flipping transitions, characterize transition linewidths, measure electron spin lifetimes, and evaluate the spin dephasing time. We find that the optical transitions are consistent with the radiative lifetime limit even in nanofabricated structures. The spin lifetime is phonon limited with an exponential temperature scaling leading to ${T}_{1}g10\text{ }\text{ }\mathrm{ms}$, and the coherence time, ${T}_{2}^{*}$ reaches the nuclear spin-bath limit upon cooling to 2.9 K. These spin properties exceed those of other inversion-symmetric color centers for which similar values require millikelvin temperatures. With a combination of coherent optical transitions and long spin coherence without dilution refrigeration, the SnV is a promising candidate for feasable and scalable quantum networking applications.

Quantum computing enhanced computational catalysis

Abstract: The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change computational chemistry and materials science, areas in which strong electron correlations present severe hurdles for traditional electronic structure methods. Here, we present a state-of-the-art analysis of accurate energy measurements on a quantum computer for computational catalysis, using improved quantum algorithms with more than an order of magnitude improvement over the best previous algorithms. As a prototypical example of local catalytic chemical reactivity we consider the case of a ruthenium catalyst that can bind, activate, and transform carbon dioxide to the high-value chemical methanol. We aim at accurate resource estimates for the quantum computing steps required for assessing the electronic energy of key intermediates and transition states of its catalytic cycle. In particular, we present new quantum algorithms for double-factorized representations of the four-index integrals that can significantly reduce the computational cost over previous algorithms, and we discuss the challenges of increasing active space sizes to accurately deal with dynamical correlations. We address the requirements for future quantum hardware in order to make a universal quantum computer a successful and reliable tool for quantum computing enhanced computational materials science and chemistry, and identify open questions for further research.

Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?

Abstract: The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to describe quantum states characterized by strong electronic correlations and multi-reference projective methods become necessary. On the other hand, quantum algorithms for the solution of many-electron problems have also emerged recently. The quantum unitary variant of CC (UCC) with singles and doubles (q-UCCSD) is a popular wavefunction Ansatz for the variational quantum eigensolver algorithm. The variational nature of this approach can lead to significant advantages compared to its classical equivalent in the projected form, in particular, for the description of strong electronic correlation. However, due to the large number of gate operations required in q-UCCSD, approximations need to be introduced in order to make this approach implementable in a state-of-the-art quantum computer. In this work, we evaluate several variants of the standard q-UCCSD Ansatz in which only a subset of excitations is included. In particular, we investigate the singlet and pair q-UCCD approaches combined with orbital optimization. We show that these approaches can capture the dissociation/distortion profiles of challenging systems, such as H4, H2O, and N2 molecules, as well as the one-dimensional periodic Fermi-Hubbard chain. These results promote the future use of q-UCC methods for the solution of challenging electronic structure problems in quantum chemistry.

Relevance of the Quadratic Diamagnetic and Self-Polarization Terms in Cavity Quantum Electrodynamics.

Abstract: Experiments at the interface of quantum optics and chemistry have revealed that strong coupling between light and matter can substantially modify the chemical and physical properties of molecules a...

Polymorphous nature of cubic halide perovskites

Abstract: Many common crystal structures can be described by a single (or very few) repeated structural motif (``monomorphous structures'') such as octahedron in cubic halide perovskites. Interestingly, recent accumulated evidence suggests that electronic structure calculations based on such macroscopically averaged monomorphous cubic ($Pm\text{\ensuremath{-}}3m$) halide perovskites obtained from x-ray diffraction, show intriguing deviations from experiment. These include systematically too small band gaps, dielectric constants dominated by the electronic, negative mixing enthalpy of alloys, and significant deviations from the measured pair distribution function. We show here that a minimization of the systems $T=0$ internal energy via density functional theory reveals a distribution of different low-symmetry local motifs, including tilting, rotations, and B-atom displacements (``polymorphous networks''). This is found only if one allows for larger-than-minimal cell size that does not geometrically exclude low symmetry motifs. As the (super) cell size increases, the energy is lowered relative to the monomorphous cell, and stabilizes after \ensuremath{\sim}32 formula units (\ensuremath{\ge}160 atoms) are included. Being a result of nonthermal energy minimization in the internal energy without entropy, this correlated set of displacements must represent the intrinsic geometry preferred by the underlying chemical bonding (lone pair bonding), and as such has a different origin than the normal, dynamic thermal disorder modeled by molecular dynamics. Indeed, the polymorphous network, not the monomorphous ansatz, is the kernel structure from which high temperature thermal agitation develops. The emerging physical picture is that the polymorphous network has an average structure with high symmetry, yet the local structural motifs have low symmetries. We find that, compared with monomorphous counterparts, the polymorphous networks have significantly lower predicted total energies, larger band gaps, and ionic dominated dielectric constants, and agree much more closely with the observed pair distribution functions. An analogous polymorphous situation is found in the paraelectric phase of a few cubic oxide perovskites where local polarization takes the role of local displacements in halide perovskites, and in the paramagnetic phases of a few $3d$ oxides where the local spin configuration takes that role.

Transition-Metal-Boron Intermetallics with Strong Interatomic d-sp Orbital Hybridization for High-Performance Electrocatalysis.

Abstract: A theoretical and experimental study gives insights into the nature of the metal-boron electronic interaction in boron-bearing intermetallics and its effects on surface hydrogen adsorption and hydrogen-evolving catalytic activity. Strong hybridization between the d orbitals of transition metal (TM ) and the sp orbitals of boron exists in a family of fifteen TM -boron intermatallics (TM :B=1:1), and hydrogen atoms adsorb more weakly to the metal-terminated intermetallic surfaces than to the corresponding pure metal surfaces. This modulation of electronic structure makes several intermetallics (e.g., PdB, RuB, ReB) prospective, efficient hydrogen-evolving materials with catalytic activity close to Pt. A general reaction pathway towards the synthesis of such TM B intermetallics is provided; a class of seven phase-pure TM B intermetallics, containing V, Nb, Ta, Cr, Mo, W, and Ru, are thus synthesized. RuB is a high-performing, non-platinum electrocatalyst for the hydrogen evolution reaction.

Fermionic neural-network states for ab-initio electronic structure.

Abstract: Neural-network quantum states have been successfully used to study a variety of lattice and continuous-space problems. Despite a great deal of general methodological developments, representing fermionic matter is however still early research activity. Here we present an extension of neural-network quantum states to model interacting fermionic problems. Borrowing techniques from quantum simulation, we directly map fermionic degrees of freedom to spin ones, and then use neural-network quantum states to perform electronic structure calculations. For several diatomic molecules in a minimal basis set, we benchmark our approach against widely used coupled cluster methods, as well as many-body variational states. On some test molecules, we systematically improve upon coupled cluster methods and Jastrow wave functions, reaching chemical accuracy or better. Finally, we discuss routes for future developments and improvements of the methods presented. Despite the importance of neural-network quantum states, representing fermionic matter is yet to be fully achieved. Here the authors map fermionic degrees of freedom to spin ones and use neural-networks to perform electronic structure calculations on model diatomic molecules to achieve chemical accuracy.

Moiré quantum chemistry: Charge transfer in transition metal dichalcogenide superlattices

Abstract: Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this Rapid Communication, by combining a large-scale first-principles calculation and continuum model approach, we provide an electronic structure theory that maps long-period TMD heterobilayer superlattices onto diatomic crystals with cations and anions. We find that the interplay between the moir\'e potential and Coulomb interaction leads to filling-dependent charge transfer between different moir\'e superlattice regions. We show that the insulating state at half filling found in recent experiments on $\mathrm{W}{\mathrm{Se}}_{2}/\mathrm{W}{\mathrm{S}}_{2}$ is a charge-transfer insulator rather than a Mott-Hubbard insulator. Our work reveals the richness of simplicity in moir\'e quantum chemistry.

Electronic and magnetic structure of infinite-layer NdNiO2: trace of antiferromagnetic metal

Abstract: The recent discovery of Sr-doped infinite-layer nickelate NdNiO2 offers a new platform for investigating unconventional superconductivity in nickelate-based compounds. Most intriguingly, the resistivity minimum and Hall coefficient drop were identified simultaneously in the experiment, reflecting a novel electronic structure and transport property of NdNiO2. Driven by this pioneering work, we present a first-principles calculation for the electronic and magnetic structure of undoped parent NdNiO2. By taking into account experimentally relevant interaction strength, we found that (π, π, π) antiferromagnetic NdNiO2 is a compensated bad metal with small Fermi pockets. However, due to the small exchange coupling between 3d-electrons of Ni and strong hybridization with 5d-electrons of Nd, the discovered antiferromagnetic ordering is very weak. Crucially, with the decreasing of temperature, there exists a phase transition between good paramagnetic metal and bad AFM metal. The estimated transition temperature is ~70–90 K, which is consistent with that for observing the resistivity minimum and Hall coefficient drop. In this regarding, our results provide a plausible physical interpretation for these significant experimental observations.