Promising half-metallicity in ductile NbF3: a first-principles prediction
Literature Information
Bo Yang, Junru Wang, Xiaobiao Liu
Materials with half-metallicity are long desired in spintronics. Using first-principles calculations, we predicted that the already-synthesized NbF3 crystal is a promising half-metal with a large exchange splitting and stable ferromagnetism. The mechanical stability, ductility and softness of the NbF3 crystal were confirmed by its elastic constants and moduli. The Curie temperature (TC = 120 K) estimated from the Monte Carlo simulations based on the 3D Ising model is above the liquid nitrogen temperature (78 K). The ferromagnetism and half-metallicity can be preserved on the surfaces of NbF3. The NbOF2 formed by substituting F with O atoms, however, has an antiferromagnetic ground state and a normal metallic band structure. This work opens an avenue for half-metallic materials and may find applications in spintronic devices.
Related Literature
Electron-beam evaporated silicon as a top contact for molecular electronic device fabrication
Rajesh Kumar, Haijun Yan, Adam Johan Bergren
DOI: 10.1039/C1CP20755E
A layered structure at the surface of P3HT/PCBM blends
Natalya Schmerl, Gunther Andersson
DOI: 10.1039/C1CP20734B
Platinum-nanogaps for single-molecule electronics: room-temperature stability
Ferry Prins, Ahson J. Shaikh, Jan H. van Esch, Rienk Eelkema, Herre S. J. van der Zant
DOI: 10.1039/C1CP20555B
Bias-stress effects in organic field-effect transistors based on self-assembled monolayer nanodielectrics
Florian Colléaux, James M. Ball, Paul H. Wöbkenberg, Peter J. Hotchkiss, Seth R. Marder, Thomas D. Anthopoulos
DOI: 10.1039/C1CP20769E
Oxygen-containing gas-phase diatomic trications and tetracations: ReOz+, NbOz+ and HfOz+ (z = 3, 4)
V. Brites, K. Franzreb, J. N. Harvey, S. G. Sayres, M. W. Ross, D. E. Blumling, A. W. Castleman, Jr., M. Hochlaf
DOI: 10.1039/C1CP21566C
Acid properties of solid acid catalysts characterized by solid-state 31P NMR of adsorbed phosphorous probe molecules
Anmin Zheng, Shing-Jong Huang, Feng Deng
DOI: 10.1039/C1CP20417C
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark
Peilin Liao, Emily A. Carter
DOI: 10.1039/C1CP20829B
Existence of time-dependent density-functional theory for open electronic systems: Time-dependent holographic electron density theorem
Xiao Zheng, ChiYung Yam, Fan Wang, GuanHua Chen
DOI: 10.1039/C1CP20777F
Voltammetry and in situscanning tunnelling spectroscopy of osmium, iron, and ruthenium complexes of 2,2′:6′,2′′-terpyridine covalently linked to Au(111)-electrodes
Princia Salvatore, Allan Glargaard Hansen, Thomas Bjørnholm, Richard John Nichols, Jens Ulstrup
DOI: 10.1039/C1CP21197H
Effects of cross-links, pressure and temperature on the thermal properties and glass transition behaviour of polybutadiene
Bounphanh Tonpheng, Junchun Yu, Ove Andersson
DOI: 10.1039/C1CP20785G
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














