output
20072026
most citedNWChem: Past, Present, and Future

699 citations

Showing cond-mat.mtrl-sciShow all

54 papers · 1 filter

cond-mat.mtrl-sci2026★ 1 cited

Ferrimagnetic Skyrmions in a Tetragonal Mn1.9Co0.1Sb Single Crystal at Room Temperature

Huanhuan Zhang, YaJiao Ke, Weiwei Wang +10

The development of room temperature small-sized ferrimagnetic skyrmion materials is significant for topological spintronic device applications. As a room temperature ferrimagnetic…

cond-mat.mtrl-sci2026

Silicon-compatible ideal antiferroelectricity with large digital electromechanical responses enabled by thermal-strain domain engineering

Hao Xiong, Huazhang Zhang, Liang Shu +16

Antiferroelectrics exhibit reversible antipolar-polar transformations, offering a compelling platform for multiple functionalities in modern nanoelectronics, yet deterministic cont…

cond-mat.mtrl-sci2026

Designing a family of 2D kagome monolayer , , (X=Cl,Br,I) with tunable Dirac cones and high Fermi velocity

Su-Yang Shen, En-Qi Bao, Xing-Yu Wang +2

Two-dimensional (2D) kagome materials have become a hot research topic in the current scientific community due to their unique electronic structural properties, and the design of n…

cond-mat.mtrl-sci2025

Two-Dimensional Na2LiAlP2 Crystal for High-Performance Field-Effect Transistors

Run-Jie Peng, Xing-Yu Wang, Jun-Hui Yuan +4

High-performance, low-power transistors are core components of advanced integrated circuits, and the ultimate limitation of Moore's law has made the search for new alternative path…

cond-mat.mtrl-sci2025★ 28 cited

Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials

Matthieu J. Verstraete, Joao Abreu, Guillaume E. Allemand +71

Abinit is a widely used scientific software package implementing density functional theory and many related functionalities for excited states and response properties. This paper p…

cond-mat.mtrl-sci2025★ 3 cited

Finite-temperature properties and the hidden ferroelectric phase of bulk CaTiO from second principles

Huazhang Zhang, Michael Marcus Schmitt, Louis Bastogne +2

A second-principles effective interatomic potential is introduced for the prototypical perovskite CaTiO (CTO), relying on a Taylor polynomial expansion of the Born-Oppenheimer…

cond-mat.mtrl-sci2025★ 14 cited

Stable Neel-Twisted Skyrmion Bags in a van der Waals Magnet Fe3-xGaTe2 at Room Temperature

Jialiang Jiang, Yaodong Wu, Lingyao Kong +7

Magnetic skyrmion bags with diverse topological charges Q, offer prospects for future spintronic devices based on freedom of Q. While their emergence in van der Waals magnets holds…

cond-mat.mtrl-sci2024★ 3 cited

Enhancement of piezoelectric response in V doped LiNbO3 films deposited by RF magnetron sputtering

Xiaomei Zeng, Ting Lv, Xiangyu Zhang +5

LiNbO3 films doped with vanadium (V) were deposited using RF magnetron sputtering technique. To realize doping with a wider range of V concentration, a 30 mm V metal inlaid target…

cond-mat.mtrl-sci2024★ 5 cited

Lattice-distortion couplings in antiferroelectric perovskite and comparison with

Huazhang Zhang, Konstantin Shapovalov, Safari Amisi +1

Lead-free antiferroelectric perovskite is nowadays attracting extensive research interests due to its promising applications in energy storage. Although great progres…

cond-mat.mtrl-sci2024★ 21 cited

Finite-temperature properties of antiferroelectric perovskite from deep learning interatomic potential

Huazhang Zhang, Hao-Cheng Thong, Louis Bastogne +3

The prototypical antiferroelectric perovskite (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fun…

cond-mat.mtrl-sci2023★ 1 cited

Photoreflectance spectroscopy of BiOCl epitaxial thin films

T. Nishiwaki, T. Makino, Z. Sun +2

We have observed a new optical transition in the photoreflectance spectra of indirect-gap BiOCl thin films, which were grown on SrTiO substrates. The position of this transitio…

cond-mat.mtrl-sci2022★ 1 cited

Single-crystal elastic moduli, anisotropy and the B1-B2 phase transition of NaCl at high pressures: Experiment vs. ab-initio calculations

Feng Xu, Laurent Belliard, Chenhui Li +5

Single-crystal elastic moduli, Cij, and the B1-B2 phase transition of NaCl were investigated experimentally, using time-domain Brillouin scattering (TDBS), and theoretically, via d…

cond-mat.mtrl-sci2022★ 43 cited

Controllable dimensionality conversion between 1D and 2D CrCl3 magnetic nanostructures

Shuangzan Lu, Deping Guo, Zhengbo Cheng +10

The fabrication of one-dimensional (1D) magnetic systems on solid surfaces, although of high fundamental interest, has yet to be achieved for a crossover between two-dimensional (2…

cond-mat.mtrl-sci2022★ 31 cited

Electrically pumped polarized exciton-polaritons in a halide perovskite microcavity

Tingting Wang, Zhihao Zang, Yuchen Gao +7

Exciton polaritons, hybrid quasiparticles with part-light part-matter nature in semiconductor microcavities, are extensively investigated for striking phenomena such as polariton c…

cond-mat.mtrl-sci2022★ 32 cited

Machine-learning interatomic potential for molecular dynamics simulation of ferroelectric KNbO3 perovskite

Hao-Cheng Thong, XiaoYang Wang, Han Wang +3

Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently dem…

cond-mat.mtrl-sci2022★ 37 cited

On Nonlocal Cohesive Continuum Mechanics and Cohesive Peridynamic Modeling (CPDM) of Inelastic Fracture

Jing Han, Shaofan Li, Haicheng Yu +2

In this work, we developed a bond-based cohesive peridynamics model (CPDM) and apply it to simulate inelastic fracture by using the meso-scale Xu-Needleman cohesive potential . By…

cond-mat.mtrl-sci2022★ 13 cited

Origin of the large entropy change in the molecular caloric and ferroelectric ammonium sulfate

Bernet E. Meijer, Shurong Yuan, Guanqun Cai +7

The deceptively simple inorganic salt ammonium sulfate undergoes a ferroelectric phase transition associated with a very large entropy change and both electrocaloric and barocalori…

cond-mat.mtrl-sci2021★ 4 cited

Tuning Ferroelectrics to Antiferroelectrics in Multiferroic LaxSr1-xFe12O19 Ceramics

Cong-Cong Duan, Guo-Long Tan

The combination of antiferroelectricity (AFE) and ferromagnetism (FM) in one structure would allow the development of new type of multiferroic candidates, which be applicable not o…

cond-mat.mtrl-sci2021★ 11 cited

Soft mode anisotropy in negative thermal expansion material ReO

Tobias A. Bird, Mark G. L. Wilkinson, David A. Keen +5

We use a symmetry-motivated approach to analyse neutron pair distribution function data to investigate the mechanism of negative thermal expansion (NTE) in ReO. This analysis s…

cond-mat.mtrl-sci2021★ 25 cited

Dimensional Control of Octahedral Tilt in SrRuO3 via Infinite-layered Oxides

Shan Lin, Qinghua Zhang, Xiahan Sang +16

Manipulation of octahedral distortion at atomic length scale is an effective means to tune the physical ground states of functional oxides. Previous work demonstrates that epitaxia…

cond-mat.mtrl-sci2020★ 1 cited

MoO2/C composites prepared by tartaric acid and glucose-assisted sol-gel processes as anode materials for Lithium-ion batteries

G. S. Zakharova, L. Singer, Z. A. Fattakhova +5

MoO2/C-composites have been fabricated for the first time by a tartaric acid/glucose-assisted sol-gel method with post-annealing at 500 °C for 1 h in N2 flow. The synthesized mater…

cond-mat.mtrl-sci2020

Dislocation-induced Y segregation at basal-prismatic interfaces in Mg

Zhifeng Huang, Vladyslav Turlo, Xin Wang +5

Solute segregation at twin boundaries in Mg has been widely investigated, yet this phenomenon has not been studied at the equally important basal-prismatic interfaces. To fill this…

cond-mat.mtrl-sci2020★ 34 cited

Sol-gel synthesis of Li3VO4/C composites as anode materials for lithium-ion batteries

E. Thauer, G. S. Zakharova, S. A. Wegener +2

Li3VO4/C composites have been synthesized by a sol-gel method and post-annealing at 650 °C for 1 h in N2 flow using either tartaric acid, malic acid, or glucose as both chelating a…

cond-mat.mtrl-sci2020★ 1 cited

Strong Ferromagnetism Achieved via Breathing Lattices in Atomically Thin Cobaltites

Sisi Li, Qinghua Zhang, Shan Lin +22

Low-dimensional quantum materials that remain strongly ferromagnetic down to mono layer thickness are highly desired for spintronic applications. Although oxide materials are impor…