Strain tunable intrinsic ferromagnetic in 2D square CrBr2

Robust intrinsic half-metallic ferromagnetism in stable 2D single-layer MnAsS4

(2020) Tengfei Hu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Transition-Metal Dihydride Monolayers: A New Family of Two-Dimensional Ferromagnetic Materials with Intrinsic Room-Temperature Half-Metallicity

(2018) Qisheng Wu et al.   Journal of Physical Chemistry Letters

Computational design and property predictions for two-dimensional nanostructures

(2018) Runzhang Xu et al.   Materials Today

Novel two-dimensional ferromagnetic semiconductors: Ga-based transition-metal trichalcogenide monolayers

(2018) Maolin Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Promising half-metallicity in ductile NbF3: a first-principles prediction

(2018) Bo Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A first-principles study of a real energetically stable MoN2 nanosheet and its tunable electronic structure

(2018) Yanli Wang et al.   Journal of Materials Chemistry C

Two-Dimensional Intrinsic Half-Metals With Large Spin Gaps

(2017) Michael Ashton et al.   NANO LETTERS

Prospects of spintronics based on 2D materials

(2017) Yuan Ping Feng et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Single-layer metal halides MX2 (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations

(2017) Vadym V. Kulish et al.   Journal of Materials Chemistry C

Tunable half-metallic magnetism in an atom-thin holey two-dimensional C2N monolayer

(2017) Sai Gong et al.   Journal of Materials Chemistry C

Half-metallic ferromagnetism of RbSe and CsTe compounds: A density functional theory study

(2016) Huan-Huan Xie et al.   CHEMICAL PHYSICS LETTERS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-principles design of spintronics materials

(2016) Xingxing Li et al.   National Science Review

Evidencing the existence of exciting half-metallicity in two-dimensional TiCl3 and VCl3 sheets

(2016) Yungang Zhou et al.   Scientific Reports

Stable half-metallic monolayers of FeCl2

(2015) E. Torun et al.   APPLIED PHYSICS LETTERS

Tuning magnetism by biaxial strain in native ZnO

(2015) Chengxiao Peng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of biaxial strain on the magnetism of Fe16N2: Density-functional investigations

(2014) Wei Zhou et al.   PHYSICS LETTERS A

CrXTe3(X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors

(2014) Xingxing Li et al.   Journal of Materials Chemistry C

Polymerization of nitrogen in lithium azide

(2013) Xiaoli Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids

(2013) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evidence of the Existence of Magnetism in Pristine VX2 Monolayers (X = S, Se) and Their Strain-Induced Tunable Magnetic Properties

(2012) Yandong Ma et al.   ACS Nano

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Large half-metallic gaps in the quaternary Heusler alloys CoFeCrZ (Z=Al, Si, Ga, Ge): A first-principles study

(2012) G.Y. Gao et al.   JOURNAL OF ALLOYS AND COMPOUNDS

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

(2012) Yanchao Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A