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| 1 | Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI_(3) and CrGeTe_(3) monolayers显示文摘Magnetic anisotropy is crucially important for the stabilization of two-dimensional(2D)magnetism,which is rare in nature but highly desirable in spintronics and for advancing fundamental knowledge.Recent works on CrI3 and CrGeTe_(3) monolayers not only led to observations of the long-time-sought 2D ferromagnetism,but also revealed distinct magnetic anisotropy in the two systems,namely Ising behavior for CrI3 versus Heisenberg behavior for CrGeTe_(3).Such magnetic difference strongly contrasts with structural and electronic similarities of these two materials,and understanding it at a microscopic scale should be of large benefits.Here,firstprinciples calculations are performed and analyzed to develop a simple Hamiltonian,to investigate magnetic anisotropy of CrI3 and CrGeTe_(3) monolayers.The anisotropic exchange coupling in both systems is surprisingly determined to be of Kitaev-type.Moreover,the interplay between this Kitaev interaction and single ion anisotropy(SIA)is found to naturally explain the different magnetic behaviors of CrI3 and CrGeTe_(3).Finally,both the Kitaev interaction and SIA are further found to be induced by spin–orbit coupling of the heavy ligands(I of CrI3 or Te of CrGeTe_(3))rather than the commonly believed 3d magnetic Cr ions. | Changsong Xu Junsheng Feng Hongjun Xiang Laurent Bellaiche | 2018 | npj Computational Materials2018，，1： | 10 |
| 2 | Large scale hybrid Monte Carlo simulations for structure and property prediction显示文摘The Monte Carlo method is one of the first and most widely used algorithms in modern computational physics.In condensed matter physics,the particularly popular flavor of this technique is the Metropolis Monte Carlo scheme.While being incredibly robust and easy to implement,the Metropolis sampling is not well-suited for situations where energy and force evaluations are computationally demanding.In search for a more efficient technique,we here explore the performance of Hybrid Monte Carlo sampling,an algorithm widely used in quantum electrodynamics,as a structure prediction scheme for systems with long-range interactions.Our results show that the Hybrid Monte Carlo algorithm stands out as an excellent computational scheme that can not only significantly outperform the Metropolis sampling but also complement molecular dynamics in materials science applications,while allowing ultra-large-scale simulations of systems containing millions of particles. | Sergei Prokhorenko Kruz Kalke Yousra Nahas Laurent Bellaiche | 2018 | npj Computational Materials2018，，1： | 3 |
| 3 | Tailoring properties of hybrid perovskites by domain-width engineering with charged walls显示文摘Charged ferroelectric domain walls are fascinating electrical topological defects that can exhibit unusual properties.Here,in the search for novel phenomena,we perform and analyze first-principles calculations to investigate the effect of domain width on properties of domains with charged walls in the photovoltaic material consisting of methylammonium lead iodide hybrid perovskite.We report that such domains are stable and have rather low domain wall energy for any investigated width(that is,up to 13 lattice constants).Increasing the domain width first linearly decreases the electronic band gap from≃1.4 eV to about zero(which therefore provides an efficient band-gap engineering),before the system undergoes an insulator-to-metal transition and then remains metallic(with both the tail-to-tail and head-to-head domain walls being conductive)for the largest widths.All these results can be understood in terms of:(i)components of polarization along the normal of the domain walls being small in magnitude;(ii)an internal electric field that is basically independent of the domain width;and(iii)rather negligible charge transfer between walls.These findings deepen the knowledge of charged ferroelectric domain walls and can further broaden their potential for applications,particularly in the context of halide perovskites for photovoltaics. | Lan Chen Charles Paillard Hong Jian Zhao JorgeÍñiguez Yurong Yang Laurent Bellaiche | 2018 | npj Computational Materials2018，，1： | 2 |
| 4 | Strain engineering of electro-optic constants in ferroelectric materials显示文摘Electro-optic effects allow control of the ow of light using electric fields,and are of utmost importance for today’s information and communication technologies,such as TV displays and fiber optics.The search for large electro-optic constants in films is essential to the miniaturization and increased efficiency of electro-optic devices.In this work,we demonstrate that strain-engineering in PbTiO_(3) films allows to selectively choose which electro-optic constant to improve.Unclamped electro-optic constants larger than 100 pm V^(−1) are predicted,either by driving the softening of an optical phonon mode at a phase transition boundary under tensile strain,or by generating the equivalent of a negative pressure via compressive strain to obtain large piezoelectric constants.In particular,a r_(13) electro-optic coefficient twice as large as the one of the commonly used LiNbO_(3) electro-optic material is found here when growing PbTiO_(3) on the technologicallyimportant Si substrate. | Charles Paillard Sergei Prokhorenko Laurent Bellaiche | 2019 | npj Computational Materials2019，，1： | 2 |
| 5 | Revisiting the Drosophila microchaete lineage: a novel intrinsically asymmetric cell division generates a glial cell 显示文摘 | Gho M Bellaiche Y Schweisguth F | | Development0，126，16： | 1 |
| 6 | Current Status of Musculokeletal Interventional Radiology 显示文摘 | LaredoJ Bellaiche L Hamze B | 1994 | Radiol Clin North Am1994，3，1： | 1 |
| 7 | The effects of enrofloxacin on hepatic microsomal mixed function oxidase in broiler chickens 显示文摘 | Schlosberg A Ershov E Bellaiche M | 1995 | J Vet Pharmacol Therap1995，18，： | 1 |
| 8 | Finite-Temperature Properties of Pb( Zr1-xTix) O3 Alloys from First Principles显示文摘 | Bellaiche L Garcia A Vanderbilt D | 2000 | Phys Rev Lett2000，84，23： | 1 |
| 9 | Dielectric anomalies in ferroelectrie nanostructures显示文摘 | PONOMAREVA I BELLAICHE L RESTA R | 2007 | Phys Rev Lett2007，99，22： | 1 |
| 10 | Current status of museu lo- skeletal intervetional radiology 显示文摘 | Laredo J Bellaiche L Hamze B | 1994 | Radiol Clin North Am1994，32，： | 1 |
| 11 | Virtual crystal approximation revisited: application to dielectric and piezoelectric properties of perovskites 显示文摘 | BELLAICHE L VANDERBILT D | 2000 | Phys Rev B2000，61，： | 1 |
| 12 | Heterotrimeric G proteins and regulation of size asymmetry during cell division显示文摘 | Bellaiche Y Gotta M | 2005 | Curr Opin Cell Biol2005，17，6： | 1 |
| 13 | Texture analysis of computed tomographic images in osteoporotic patients with sinus lift bone graft reconstruction显示文摘 | Marchand-Libouban H Guillaume B Bellaiche N | 2013 | Clin Oral Investig2013，17，4： | 1 |
| 14 | Properties of ferroelectric nanodots embedded in a polarizable medium: Atomistic simulations 显示文摘 | PROSANDEEV S BELLAICHE L | 2006 | Physical Review Letters2006，97，16： | 1 |
| 15 | Unusual phase transitions in ferroelectric nanodisks and nanorods 显示文摘 | NAUMOV I I BELLAICHE L FU H X | 2004 | Nature2004，432，： | 1 |
| 16 | Unusual phase transitions in ferroelectric nanodisks and nanorods显示文摘 | Naumov I I Bellaiche L Fu H X | 2004 | Nature2004，432，： | 1 |
| 17 | First-principles studyof (1-x)BiSc03-xPbTi03 piezoelectric alloys显示文摘 | Iniguez J Vanderbilt D Bellaiche L | 2003 | Phys RevB2003，67，22： | 1 |
| 18 | Forces in tissue mor- phogenesls and patterning 显示文摘 | Heisenberg C-P BellaIche Y | 2013 | Cell2013，153，5： | 1 |
| 19 | Temperature-sensitive control of protein activity by conditionally splicing inteins显示文摘 | Zeidler M P Tan C Bellaiche Y | 2004 | Nat Biotechnol2004，22，7： | 1 |
| 20 | Revisiting the Drosophila microchaete lineage: a novel intrinsically asymmetric cell division generates a glial cell显示文摘 | Bellaiche Y Schweisguth F | 1999 | Development1999，126，16： | 1 |
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