Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence transport and structural properties in magnetic materials in particular around phase transitions. In this paper we propose a method for screening materials for a strong magneto-structural coupling by assessing the effect of the local magnetic configuration on the atomic forces using density functional theory (DFT). We have employed the disordered local moment approach in a supercell formulation to probe different magnetic local configurations and their forces and performed a high-throughput search on binary and ternary compounds available in the Crystallographic Open Database. We identify a list of materials with a strong spin-lattice coupling out of which several are already known to display magneto-lattice coupling-phenomena like Fe3O4 and CrN. Others, such as Mn2CrO4 and CaFe7O11 have been less studied and are yet to reveal their potentials in experiments and applications.
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing number of known nanoporous materials, and the even bigger number of hypothetical structures, computational screening is an efficient method to find the current best-performing materials and to guide the design of future materials. This review highlights the potential of high-throughput computational screenings in various applications. The achievements and t…
We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end-points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifi…
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface structures for solid/solid hetero-structures, solid/implicit solvents systems, nanoparticle/ligands systems; and the creation of simple system-agnostic workflows for in depth computational analysis using density-functional theory or empirical energy models. The package leverages existing open-source high-throughput tools and extends their capabilities towards…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both high dielectric constants and large band gaps. Most previous researches on high dielectrics were limited to already known materials. In this study, we conducted an extensive search for high dielectrics over a set of ternary oxides by combining crystal structure prediction and density functional perturbation theory calculations. From this search, we adopted mult…
Herein, we performed ab initio screening to identify the best doping of LiNiO2 to achieve improved cycle performance in lithium ion batteries. The interlayer interaction that dominates the c-axis contraction and overall performance was captured well by density functional theory using van der Waals exchange-correlation functionals. The screening indicated that Nb-doping is promising for improving cycle performance. To extract qualitative reasonings, we performed data analysis in a materials informatics manner to obtain a reasonable regression to reproduce the obtained results. LASSO analysis im…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the Debye temperature and the thermal conductivity of materials. We demonstrate that the AGL method, which is significantly cheaper computationally compared to the fully ab initio approach, can reliably predict the ordinal ranking of the thermal conductivity for several different classes of semiconductor materials. We also find that for the set of 182 materials inv…
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures. We perform a high-throughput screening for selective CO$_2$ capture from flue gases by using first principles thermodynamics. We find that elements with empty d orbitals selectively attract CO$_2$ from gaseous mixtures under low CO$_2$ pressures at 300 K and release it at ~450 K. CO$_2$ binding to elements involves hybridization of the metal d orbitals with…
Searching ferromagnetic semiconductor materials with electrically controllable spin polarization is a long-term challenge for spintronics. Bipolar magnetic semiconductors (BMS), with valence and conduction band edges fully spin-polarized in different spin directions, show great promise in this aspect because the carrier's spin polarization direction can be easily tuned by voltage gate. Here, we propose a standard high-throughput computational screening scheme for searching BMS materials. The application of this scheme to the Materials Project database gives 11 intrinsic BMS materials (1 experi…
Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations
Materials Sciences Division, Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室材料科学部）；Department of Materials Science and Engineering, University of California, Berkeley（加州大学伯克利分校材料科学与工程系）
Based on high throughput density functional theory calculations, we performed systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX 0 YZ (X, X 0 , and Y are transition metal elements without Tc, and Z is one of B, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Sb, and Bi). Following the empirical rule, we focused on compounds with 21, 26, or 28 valence electrons, resulting in 12, 000 possible chemical compositions. After systematically evaluating the thermodynamic, mechanical, and dynamical stabilities, we successfully identified 70 stable SGSs, confirmed by explicit …
Finding cost-effective and efficient photocatalytic materials able to catalyse the water splitting reaction under visible light is one of the greatest challenges in current environmental material science. Despite that many photocatalysts are already known in the context of green hydrogen production, strategies to systematically and rationally modify their optoelectronic properties to achieve desired photocatalytic performance are yet to be established. Piezoelectric materials react to mechanical stimuli by adjusting their band gaps and band alignments, thus offering a possible route to precise…
Intrinsic polar metals are rare, especially in oxides, because free electrons screen electric fields in a metal and eliminate the internal dipoles that are needed to break inversion symmetry. Here we use first-principles high-throughput structure screening to predict a new polar metal in bulk and thin film forms. After screening more than 1000 different crystal structures, we find that ordered BiPbTi2O6 can crystallize in three polar and metallic structures, which can be transformed between via pressure or strain. In a heterostructure of layered BiPbTi2O6 and PbTiO3, multiple states with diffe…
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. 3,384 binary and 3,243 ternary alloys (6,627 in total) with stoichiometric composition ratios are investigated by the materials screening in terms of energetic and dynamical stabilities of the martensitic phases as well as structural compatibility between the parent and the martensitic …
Recent advances in two-dimensional (2D) magnetism have heightened interest in layered magnetic materials due to their potential for spintronics. In particular, layered semiconducting antiferromagnets exhibit intriguing low-dimensional semiconducting behavior with both charge and spin as carrier controls. However, synthesis of these compounds is challenging and remains rare. Here, we conducted firstprinciples based high-throughput search to screen potentially stable mixed metal phosphorous trichalcogenides (MM'P2X6, where M and M' are transition metals and X is a chalcogenide) that have a wide …
High throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor is used to extract materials that are exfoliable into two-dimensional derivatives and we find 85 ferromagnetic and 61 anti-ferromagnetic materials for which we obtain magnetic exchange and anisotropy parameters using density functional theory. For the easy-axis ferromagnetic insulators we calculate the Curie temperature based on classical Monte Carlo simula…
Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several isostructures of Ca2N with similar interlayer two-dimensional (2D) anionic electrons. An extensive screening for different layered electrides is still missing. Here, by screening materials with anionic electrons for the structures in Materials Project, we uncover 12 existing materials as new layered electrides. Remarkably, these layered electrides demonstrate comp…
Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic HAPs M$_3$X$_2$Z$_2$ (M = Cr, Mn, Fe, Co, and Ni; X is one of the elements from Li to Bi except noble gases and 4$f$ rare-earth metals; Z = S, Se, and Te), with both thermodynamical and mechanical stabilities evaluated. Additionally, the magnetic ground states are obtained by utilizing DFT calculation…
The discovery of metals as catalytic centers for nitrogen reduction reactions has stimulated great enthusiasm for single-atom catalysts. However, the poor activity and low selectivity of available SACs are far away from the industrial requirement. Through the high throughout first principles calculations, the doping engineering can effectively regulate the NRR performance of b-Sb monolayer. Especially, the origin of activated N2 is revealed from the perspective of the electronic structure of the active center. Among the 24 transition metal dopants, Re@Sb and Tc@Sb showed the best NRR catalytic…
The design of corrosion-resistant high entropy alloys (CR-HEAs) is challenging due to the alloys' virtually astrological composition space. To facilitate this, efficient and reliable high-throughput exploratory approaches are needed. Toward this end, the current work reports a first-principles-based approach exploiting the correlations between work function, surface energy, and corrosion resistance (i.e., work function and surface energy are, by definitions, proportional and inversely proportional to an alloy's inherent corrosion resistance, respectively). Two Bayesian CALPHAD models (or datab…
Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that without adequate description of the magnetic structure may result in an enormous waste of computational resources. I introduce a method, which accurately and efficiently treats magnetic ordering in the course of standard first-principles calculations. The method is suitable for all temperatures and is based on Monte Carlo (MC) technique. At high temperatures MC i…
High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites
Humboldt-Universität zu Berlin（柏林洪堡大学）；Institute of Materials Science, Technische Universität Darmstadt（达姆施塔特工业大学材料科学研究所）；North University of China（中北大学）；State Key Laboratory of Extreme Environment Optoelectronic Dynamic Measurement Technology and Instrument（极端环境光电动态测量技术与仪器国家重点实验室）；Materials Genome Institute, Shanghai University（上海大学材料基因组研究院）；Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China（福建省光电信息科技创新实验室）
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron-phonon coupling, 43 compounds are revealed to show electron-phonon coupling strength higher than that of MgB2. An anti-correlation between energetic stability and electron-phonon coupling strength is identified. We suggest two phases, i.e., Li3ZrB8 and Ca3YB8, to be synthesized, which show reasonable energetic stability and s…
Great enthusiasm in single atom catalysts (SACs) for the N2 reduction reaction (NRR) has been aroused by the discovery of Metal (M)-Nx as a promising catalytic center. However,the performance of available SACs,including poor activity and selectivity,is far away from the industrial requirement because of the inappropriate adsorption behaviors of the catalytic centers. Through the first principles high throughput screening, we find that the rational construction of Fe-Fe dual atom centered site distributed on graphite carbon nitride (Fe2/gCN) compromises the ability to adsorb N2H and NH2, achiev…
Decoding Oxygen K-edge Fingerprints of NCM-811 Degradation via Ab Initio Many-Body Theory and High-Throughput Screening of Crystal Proxies
Carl von Ossietzky Universit\"at Oldenburg, Institute of Physics, 26129 Oldenburg, Germany；Department Interface Design, Helmholtz-Zentrum Berlin f\"ur Materialien und Energie GmbH, Berlin, Germany；Friedrich-Schiller-Universit\"at Jena, Institute of Condensed Matter Theory
First-principles high-throughput screening of ruthenium compounds for advanced interconnects
Department of Electronics Engineering, Incheon National University（仁川国立大学电子工程系）；Research Institute for Engineering and Technology, Incheon National University（仁川国立大学工程技术研究院）
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and establish an electrical descriptor (\c{hi}) characterized by the carrier effective masses based on the simple rigid band approximation. The descriptor (\c{hi}) can be used to reasonably represent the maximum power factor without solving the electron Boltzmann transport equation. Additionally, the Grüneisen parameter (γ), a descriptor of the lattice anharmonici…
Ultra-high temperature ceramics, UHTCs, are a group of materials with high technological interest because their use in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast development. Obstacles are found from a experimental point of view, where only few laboratories around the world have the resources to test these materials under extreme conditions, and also from a theoretical point of view, where actual methods are extremely expensive. Here, a new theoretical high-throughput framework for the prediction of the thermoelastic p…
In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The program is based on the length optimization of the unit cell proposed by Wu and Freeman to calculate the magnetostrictive coefficients for cubic crystals. In addition to cubic crystals, this method is also implemented and generalized for other types of crystals that may be of interest in the study of magnetostrictive materials. As a benchmark, some tests are shown …
An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it is often found that the highest-performing materials contain substantial atomic site disorder. These are frequently overlooked in high-throughput computational searches however, due to difficulties in dealing with materials that do not possess simple, well-defined crystallographic unit cells. Here we demonstrate that the screening of magnetocaloric materials …
Transparent oxides are essential building blocks to many technologies, ranging from components in transparent electronics, transparent conductors, to absorbers and protection layers in photovoltaics and photoelectrochemical devices. However, thus far, it has been difficult to develop p-type oxides with wide band gap and high hole mobility; current state-of-art transparent p-type oxides have hole mobility in the range of < 10 cm$^2$/Vs, much lower than their n-type counterparts. Using high-throughput computational screening to guide the discovery of novel oxides with wide band gap and high hole…
Although topological invariants have been introduced to classify the appearance of protected electronic states at surfaces of insulators, there are no corresponding indexes for Weyl semimetals whose nodal points may appear randomly in the bulk Brillouin Zone (BZ). Here we use a well-known result that every Weyl point acts as a Dirac monopole and generates integer Berry flux to search for the monopoles on rectangular BZ grids that are commonly employed in self-consistent electronic structure calculations. The method resembles data mining technology of computer science and is demonstrated on loc…
For decades of catalysis research, the d-band center theory that correlates the d-band center and the adsorbate binding energy has successfully enabled the accelerated discovery of novel catalyst materials. Recent studies indicate that, on top of the d-band center value, the full consideration of the d-band shapes describing higher moments of the d-band as well as sp-band properties can help better capturing surface reactivity. However, the density-of-states (DOS) patterns themselves have never been used as a descriptor in combined computational-experimental studies. Here, we propose the full …
The discovery of atom-like spin emitters associated with defects in two-dimensional (2D) wide-bandgap (WBG) semiconductors presents new opportunities for highly tunable and versatile qubits. So far, the study of such spin emitters has focused on defects in hexagonal boron nitride (hBN). However, hBN necessarily contains a high density of nuclear spins, which are expected to create a strong incoherent spin-bath that leads to poor coherence properties of spins hosted in the material. Therefore, identification of new qubit candidates in other 2DWBG materials is necessary. Given time demands of $a…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ~1400 unique Li-containing materials, of which ~900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ~130 most pr…
Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials
Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been discovered in recent years, magnetic electrides have received limited attention, with few investigations into their fundamental physics and practical applications. In this work, 51 magnetic electrides (12 antiferromagnetic, 13 ferromagnetic, and 26 interstitial-magnetic) were identified using high-throughput computational screening methods and the latest Material Pr…
Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening
Soochow University（苏州大学）；AI for Science Institute（人工智能科学研究院）；Research Institute for Intelligent Wearable Systems, The Hong Kong Polytechnic University（香港理工大学智能穿戴系统研究所）；Department of Mechanical Engineering, National University of Singapore（新加坡国立大学机械工程系）；Suzhou Institute for Advanced Research, University of Science and Technology of China（中国科学技术大学苏州高等研究院）；School of Biomedical Engineering, Division of Life Sciences and Medicine, University of Science and Technology of China（中国科学技术大学生命科学与医学学院生物医学工程系）
The recent observation of ferromagnetic order in two-dimensional (2D) materials has initiated a booming interest in the subject of 2D magnetism. In contrast to bulk materials, 2D materials can only exhibit magnetic order in the presence of magnetic anisotropy. In the present work we have used the Computational 2D Materials Database (C2DB) to search for new ferromagnetic 2D materials using the spinwave gap as a simple descriptor that accounts for the role of magnetic anisotropy. In addition to known compounds we find 12 novel insulating materials that exhibit magnetic order at finite temperatur…
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero. Such methods thus carry the risk of identifying an excess of possible phases that do not survive to temperatures of practical relevance. We demonstrate how the Calphad formalism, informed by simple first-principles input can be simply used to overcome this problem at a low computational cost and deliver quantitatively useful phase diagram predictions at all te…
