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20182022
most citedFirst-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys

59 citations

Showing 2021 · cond-mat.mtrl-sciShow all

5 papers · 2 filters

cond-mat.mtrl-sci2021★ 37 cited

Two-dimensional Ferroelectric Ferromagnetic Half Semiconductor in VOF monolayer

Shaowen Xu, Fanhao Jia, Guodong Zhao +2

Two-dimensional (2D) multiferroics have been casted great attention owing to their promising prospects for miniaturized electronic and memory devices.Here, we proposed a highly sta…

cond-mat.mtrl-sci2021★ 19 cited

Predicting Intrinsic Antiferromagnetic and Ferroelastic MnF4 monolayer with Controllable Magnetization

Shaowen Xu, Fanhao Jia, Xuli Cheng +1

Two-dimensional (2D) multiferroic materials with controllable magnetism have promising prospects in miniaturized quantum device applications, such as high-density data storage and…

cond-mat.mtrl-sci2021★ 32 cited

Two-dimensional charge density wave TaX (X=S, Se, Te) from first principles

Tao Jiang, Tao Hu, Guodong Zhao +5

Transition metal dichalcogenides are rich in their structural phases, e.g. 1T-TaS2 and 1T-TaSe2 form charge density wave (CDW) under low temperature with interesting and exotic pro…

cond-mat.mtrl-sci2021★ 35 cited

Tunable vertical ferroelectricity and domain walls by interlayer sliding in -ZrI

Xiaonan Ma, Chang Liu, Wei Ren +1

Vertical ferroelectricity where a net dipole moment appears as a result of in-plane ionic displacements has gained enormous attention following its discovery in transition metal di…

cond-mat.mtrl-sci2021★ 2 cited

Generic energy formalism for reciprocal quadruplets within the two-sublattice quasichemical model

Kun Wang, Patrice Chartrand

Ever-increasing interests to more accurate thermodynamic predictions of phase diagrams motivate more reliable thermodynamic models to be developed. The Modified Quasichemical Model…