| Crystal growth and magnetic structure of MnBi2Te4 |
59 |
| Active learning of uniformly accurate interatomic potentials for materials simulation |
53 |
| SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates |
52 |
| Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron |
41 |
| Microscopic understanding of magnetic interactions in bilayer CrI3 |
31 |
| High-entropy oxides: An emerging prospect for magnetic rare-earth transition metal perovskites |
29 |
| Exciton-polaron spectral structures in two-dimensional hybrid lead-halide perovskites |
28 |
| Dark excitons in transition metal dichalcogenides |
28 |
| Predictions of new ABO(3) perovskite compounds by combining machine learning and density functional theory |
28 |
| Stable biexcitons in two-dimensional metal-halide perovskites with strong dynamic lattice disorder |
25 |
| Negative Poisson's ratio in puckered two-dimensional materials |
25 |
| Optical spectroscopy of excited exciton states in MoS2 monolayers in van der Waals heterostructures |
24 |
| Single-crystal high entropy perovskite oxide epitaxial films |
24 |
| Mobility of two-dimensional materials from first principles in an accurate and automated framework |
23 |
| Crystal structure prediction accelerated by Bayesian optimization |
23 |
| Topological Dirac nodal-net fermions in AlB2-type TiB2 and ZrB2 |
23 |
| Thermal conductivity of GaN, (GaN)-Ga- and SiC from 150 K to 850 K |
22 |
| Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators |
21 |
| Mechanical instability of electrode-electrolyte interfaces in solid-state batteries |
21 |
| Nonlocal van der Waals functionals for solids: Choosing an appropriate one |
21 |
| High-throughput screening for spin-gapless semiconductors in quaternary Hensler compounds |
21 |
| Machine learning in materials design and discovery: Examples from the present and suggestions for the future |
21 |
| Pressure-induced spin reorientation transition in layered ferromagnetic insulator Cr2Ge2Te6 |
20 |
| First-principles calculation of spin-orbit torque in a Co/Pt bilayer |
19 |
| Machine-learning-accelerated high-throughput materials screening: Discovery of novel quaternary Hensler compounds |
19 |
| Electronic structure and magnetism of transition metal dihalides: Bulk to monolayer |
19 |
| Machine learning with force-field-inspired descriptors for materials: Fast screening and mapping energy landscape |
19 |
| Comparing time-dependent density functional theory with many-body perturbation theory for semiconductors: Screened range-separated hybrids and the GW plus Bethe-Salpeter approach |
19 |
| Evaluating transition metal oxides within DFT-SCAN and SCAN plus U frameworks for solar thermochemical applications |
18 |
| First-principles thermodynamics study of phase stability in inorganic halide perovskite solid solutions |
18 |
| Performance of the strongly constrained and appropriately normed density functional for solid-state materials |
18 |
| Discovering two-dimensional topological insulators from high-throughput computations |
17 |
| Single-layer dual germanene phases on Ag(111) |
16 |
| Systematic search for two-dimensional ferromagnetic materials |
16 |
| Evaluation of van der Waals density functionals for layered materials |
16 |
| Anisotropic magnetic entropy change in Cr2X2Te6 (X = Si and Ge) |
16 |
| Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2 |
15 |
| Two-dimensional nodal-loop half-metal in monolayer MnN |
15 |
| Understanding morphology-mobility dependence in PEDOT:Tos |
15 |
| Giant barocaloric effect in all-d-metal Hensler shape memory alloys |
15 |
| Magnetism and spin transport in rare-earth-rich epitaxial terbium and europium iron garnet films |
15 |
| Multistable kirigami for tunable architected materials |
15 |
| Ultrahigh critical current densities, the vortex phase diagram, and the effect of granularity of the stoichiometric high-T-c superconductor CaKFe4As4 |
15 |
| Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys |
15 |
| 3D Dirac semimetal Cd3As2: A review of material properties |
15 |
| CsPbBr3 perovskites: Theoretical and experimental investigation on water-assisted transition from nanowire formation to degradation |
15 |
| Ripplocations: A universal deformation mechanism in layered solids |
14 |
| High-entropy alloy superconductors: Status, opportunities, and challenges |
14 |
| Mechanical control of crystal symmetry and superconductivity in Weyl semimetal MoTe2 |
14 |
| Field effect enhancement in buffered quantum nanowire networks |
14 |
