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| 1 | High-throughput computational screening for twodimensional magnetic materials based on experimental databases of three-dimensional compounds显示文摘We perform a computational screening for two-dimensional(2D)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 2D derivatives and we find 85 ferromagnetic and 61 antiferromagnetic 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 a fit to classical Monte Carlo simulations of anisotropic Heisenberg models.We find good agreement with the experimentally reported Curie temperatures of known 2D ferromagnets and identify 10 potentially exfoliable 2D ferromagnets that have not been reported previously.In addition,we find 18 easy-axis antiferromagnetic insulators with several compounds exhibiting very strong exchange coupling and magnetic anisotropy. | Daniele Torelli Hadeel Moustafa Karsten W.Jacobsen Thomas Olsen | 2020 | npj Computational Materials2020，，1： | 1 |
| 2 | Ethanol‐Induced Oxidative Stress via the CYP2E1 Pathway Disrupts Adiponectin Secretion from Adipocytes显示文摘 | HuiTang Becky M.Sebastian ArmendAxhemi XiaocongChen Antoinette D.Hillian Donald W.Jacobsen Laura E.Nagy | 2012 | Alcoholism: Clinical and Experimental Research2012，，2： | 1 |
| 3 | Numerical quality control for DFT-based materials databases显示文摘Electronic-structure theory is a strong pillar of materials science.Many different computer codes that employ different approaches are used by the community to solve various scientific problems.Still,the precision of different packages has only been scrutinized thoroughly not long ago,focusing on a specific task,namely selecting a popular density functional,and using unusually high,extremely precise numerical settings for investigating 71 monoatomic crystals^(1).Little is known,however,about method- and code-specific uncertainties that arise under numerical settings that are commonly used in practice.We shed light on this issue by investigating the deviations in total and relative energies as a function of computational parameters.Using typical settings for basis sets and k-grids,we compare results for 71 elemental^(1) and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different strategies.On the basis of the observed trends,we propose a simple,analytical model for the estimation of the errors associated with the basis-set incompleteness.We cross-validate this model using ternary systems obtained from the Novel Materials Discovery (NOMAD) Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases. | Christian Carbogno Kristian Sommer Thygesen Björn Bieniek Claudia Draxl Luca M.Ghiringhelli Andris Gulans Oliver T.Hofmann Karsten W.Jacobsen Sven Lubeck Jens Jørgen Mortensen Mikkel Strange Elisabeth Wruss Matthias Scheffler | 2022 | npj Computational Materials2022，，1： | 0 |
| 4 | Platelet and myeloid lineage biases of transplanted single perinatal mouse hematopoietic stem cells显示文摘Dear Editor,Hematopoietic stem cells(HSCs)residing in adult mouse bone marrow(BM)are highly heterogenous,1 ranging from HSCs executing their full multilineage potential to those with platelet(P)-biased/restricted output.2,3,4 These distinct lineage-biased propensities are sustained upon secondary transplantation,and thus largely intrinsic.1 While adult HSCs derive from definitive fetal HSCs,5 it is unclear to what degree the lineage biases/restrictions observed in adult BM HSCs,or any other distinct lineage biases/restrictions,have been established before birth. | Karin Belander Strålin Joana Carrelha Axel Winroth Christoph Ziegenhain Michael Hagemann-Jensen Laura M.Kettyle Amy Hillen Kari Högstrand Ellen Markljung Francesca Grasso Masafumi Seki Stefania Mazzi Yiran Meng Bishan Wu Edwin Chari Madeleine Lehander Rickard Sandberg Petter S.Woll Sten Eirik W.Jacobsen | 2023 | Cell Research2023，33，11： | 0 |
| 5 | Two-dimensional ferroelectrics from high throughput computational screening显示文摘We report a high throughput computational search for two-dimensional ferroelectric materials.The starting point is 252 pyroelectric materials from the computational 2D materials database(C2DB)and from these we identify 63 ferroelectrics.In particular we find 49 materials with in-plane polarization,8 materials with out-of-plane polarization and 6 materials with coupled in-plane and out-of-plane polarization.Most of the known 2D ferroelectrics are recovered by the screening and the far majority of the predicted ferroelectrics are known as bulk van der Waals bonded compounds,which makes them accessible by direct exfoliation.For roughly 25%of the materials we find a metastable state in the non-polar structure,which may imply a first order transition to the polar phase.Finally,we list the magnetic pyroelectrics extracted from the C2DB and focus on the case of VAgP2Se6,which exhibits a three-state switchable polarization vector that is strongly coupled to the magnetic excitation spectrum. | Mads Kruse Urko Petralanda Morten N.Gjerding Karsten W.Jacobsen Kristian S.Thygesen Thomas Olsen | 2023 | npj Computational Materials2023，，1： | 0 |
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