List of works - Hongjun Xiang

"Narrow" graphene nanoribbons made easier by partial hydrogenation

scientific article published on 01 December 2009

An optimized ultraviolet-A light photodetector with wide-range photoresponse based on ZnS/ZnO biaxial nanobelt

scientific article published on 30 March 2012

Band splitting with vanishing spin polarizations in noncentrosymmetric crystals

scientific article published on 13 November 2019

Charge order and the origin of giant magnetocapacitance in LuFe2O4

scientific article published on 15 June 2007

Charge order superstructure with integer iron valence in Fe(2)OBO(3).

scientific article

Chemical functionalization of silicene: spontaneous structural transition and exotic electronic properties

scientific article published on 02 October 2013

Complex spin Hamiltonian represented by an artificial neural network

scientific article published in 2022

Controlling the Kondo effect of an adsorbed magnetic ion through its chemical bonding

scientific article

Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials

scientific article published on 01 May 2018

Density functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction, and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir).

scientific article published on 19 January 2011

Density-functional characterization of the multiferroicity in spin spiral chain cuprates

scientific article published on 21 December 2007

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices

scientific article published on 01 August 2019

Effect of magnetic dipole-dipole interactions on the spin orientation and magnetic ordering of the spin-ladder compound Sr3Fe2O5

scientific article published on 01 October 2009

Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride

scientific article published on 14 May 2012

Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study.

scientific article published in April 2009

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems.

scientific article published on October 2008

Electric Field-Controlled Multistep Proton Evolution in H x SrCoO2.5 with Formation of H-H Dimer

scientific article published on 15 August 2019

Electric-Field Control of Magnetization, Jahn-Teller Distortion, and Orbital Ordering in Ferroelectric Ferromagnets

scientific article published on 01 June 2019

Electric-Field-Controlled Phase Transformation in WO3 Thin Films through Hydrogen Evolution

scientific article

Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions

scientific article published on 18 June 2019

Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study

scientific article published on 01 October 2007

Enhanced ferromagnetic stability in Cu doped passivated GaN nanowires

scientific article published on 07 June 2008

Ferroelectricity in perovskites with s0 A-site cations: toward near-room-temperature multiferroics.

scientific article published in February 2010

Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO_{3} Ultrathin Films

scientific article published on 01 June 2019

First principles study of adsorption of O2 on Al surface with hybrid functionals

scientific article

Fully Boron-Sheet-Based Field Effect Transistors from First-Principles: Inverse Design of Semiconducting Boron Sheets

scientific article published on 31 December 2020

General theory for the ferroelectric polarization induced by spin-spiral order.

scientific article

Giant Ferroelectric Polarization ofCaMn7O12Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction

scientific article published in Physical Review Letters

HONPAS: A linear scaling open-source solution for large system simulations

Incommensurate charge order phase in Fe2OBO3 due to geometrical frustration.

scientific article

Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films

scientific article published on 01 July 2018

Lattice-distortion Induced Magnetic Transition from Low-temperature Antiferromagnetism to High-temperature Ferrimagnetism in Double Perovskites A2FeOsO6 (A = Ca, Sr).

scientific article

Linear scaling calculation of band edge states and doped semiconductors.

scientific article published in June 2007

Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

scientific article published in June 2006

Linear-scaling density matrix perturbation treatment of electric fields in solids.

scientific article published on 27 December 2006

Magnetic properties and energy-mapping analysis

scientific article published on January 2013

Most spin-1/2 transition-metal ions do have single ion anisotropy

scientific article published in September 2014

Neutron scattering measurements of spatially anisotropic magnetic exchange interactions in semiconducting K0.85 Fe1.54Se2 (TN = 280 K. ⬇️

scientific article published on 30 April 2014

Observation of spin-orbit magnetoresistance in metallic thin films on magnetic insulators

scientific article published on 5 January 2018

Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

scientific article published on 25 January 2016

Ordered Semiconducting Nitrogen-Graphene Alloys

Origin and Enhancement of Hole-Induced Ferromagnetism in First-Rowd0Semiconductors

scientific article published on 05 January 2009

Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation

scientific article published on 25 April 2008

Overcoming the phase inhomogeneity in chemically functionalized graphene: the case of graphene oxides

scientific article published on 19 February 2013

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface

scientific article published on 12 June 2015

Predicting a ferrimagnetic phase of Zn(2)FeOsO(6) with strong magnetoelectric coupling

scientific article published on 8 April 2015

Predicting the spin-lattice order of frustrated systems from first principles

article by Hongjun Xiang et al published 27 December 2011 in Physical Review B

Predicting two-dimensional boron-carbon compounds by the global optimization method

scientific article published on 19 September 2011

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

scientific article

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer.

scientific article

Prediction of Spin Orientations in Terms of HOMO-LUMO Interactions Using Spin-Orbit Coupling as Perturbation.

scientific article published on 30 November 2015

Prediction of room-temperature half-metallicity in layered halide double perovskites

scientific article published on 22 November 2019

Prediction of silicon-based layered structures for optoelectronic applications.

scientific article published on 29 October 2014

Realizing Magnetoelectric Coupling with Hydrogen Intercalation

scientific article published on 01 March 2019

Self-stopping effects of lithium penetration into silicon nanowires.

scientific article published on 28 October 2013

Shape control of Al nanoclusters by ligand size

scientific article published in June 2009

Si3AlP: a new promising material for solar cell absorber

scientific article published on 23 July 2012

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin-1/2 pyrochlore R2V2O7

scholarly article in Physical Review B, vol. 83 no. 17, May 2011

Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

scientific article published in March 2016

Spin-orbit coupling and ion displacements in multiferroic TbMnO3

scientific article published on 18 July 2008

Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes.

scientific article published in September 2005

Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity inCu2OSeO3

scientific article published in Physical Review Letters

Structural diversity and electronic properties of Cu2SnX3(X=S, Se): A first-principles investigation

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Structure and Composition of the 200 K-Superconducting Phase of H2 S at Ultrahigh Pressure: The Perovskite (SH(-) )(H3 S(+) ).

scientific article published on 8 February 2016

Structure-Property Relations in Multiferroic [(CH3)2NH2] M(HCOO)3 ( M = Mn, Co, Ni)

scientific article published on 24 August 2018

Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-.

scientific article published on June 2010

Thermal conductivity of disordered two-dimensional binary alloys

scientific article published on 6 October 2016

Thermodynamically stable single-side hydrogenated graphene

scholarly article in Physical Review B, vol. 82 no. 16, October 2010

Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors

scientific article published on 30 August 2018

Towards direct-gap silicon phases by the inverse band structure design approach

scientific article published on 13 March 2013

Two-Dimensional Hexagonal Transition-Metal Oxide for Spintronics.

scientific article published on 22 March 2013

Two-Dimensional Phosphorus Oxides as Energy and Information Materials

scientific article published on 7 July 2016

Ultra-High-Temperature Ferromagnetism in Intrinsic Tetrahedral Semiconductors

scientific article published on 29 July 2019

Understanding the clean interface between covalent Si and ionic Al2O3

scientific article published on 09 September 2009

Unusual Ferroelectricity in Two-Dimensional Perovskite Oxide Thin Films.

scientific article published on 12 December 2017

Van der Waals engineering of magnetism

scientific article published on 01 December 2019

What are grain boundary structures in graphene?

scientific article published on 12 March 2014

Xiang et al. reply

scientific article published on 13 May 2014

Π-Bond maximization of graphene in hydrogen addition reactions

scientific article published on 09 December 2011

List of works by Hongjun Xiang

"Narrow" graphene nanoribbons made easier by partial hydrogenation

An optimized ultraviolet-A light photodetector with wide-range photoresponse based on ZnS/ZnO biaxial nanobelt

Band splitting with vanishing spin polarizations in noncentrosymmetric crystals

Charge order and the origin of giant magnetocapacitance in LuFe2O4

Charge order superstructure with integer iron valence in Fe(2)OBO(3).

Chemical functionalization of silicene: spontaneous structural transition and exotic electronic properties

Complex spin Hamiltonian represented by an artificial neural network

Controlling the Kondo effect of an adsorbed magnetic ion through its chemical bonding

Cooperative Couplings between Octahedral Rotations and Ferroelectricity in Perovskites and Related Materials

Density functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction, and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir).

Density-functional characterization of the multiferroicity in spin spiral chain cuprates

Design of I2–II–IV–VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend

Designing Multifunctionality via Assembling Dissimilar Materials: Epitaxial AlN/ScN Superlattices

Effect of magnetic dipole-dipole interactions on the spin orientation and magnetic ordering of the spin-ladder compound Sr3Fe2O5

Effective control of the charge and magnetic states of transition-metal atoms on single-layer boron nitride

Effects of side-chain and electron exchange correlation on the band structure of perylene diimide liquid crystals: a density functional study.

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems.

Electric Field-Controlled Multistep Proton Evolution in H x SrCoO2.5 with Formation of H-H Dimer

Electric-Field Control of Magnetization, Jahn-Teller Distortion, and Orbital Ordering in Ferroelectric Ferromagnets

Electric-Field-Controlled Phase Transformation in WO3 Thin Films through Hydrogen Evolution

Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions

Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study

Enhanced ferromagnetic stability in Cu doped passivated GaN nanowires

Ferroelectricity in perovskites with s0 A-site cations: toward near-room-temperature multiferroics.

Ferroelectricity with Asymmetric Hysteresis in Metallic LiOsO_{3} Ultrathin Films

First principles study of adsorption of O2 on Al surface with hybrid functionals

Fully Boron-Sheet-Based Field Effect Transistors from First-Principles: Inverse Design of Semiconducting Boron Sheets

General theory for the ferroelectric polarization induced by spin-spiral order.

Giant Ferroelectric Polarization ofCaMn7O12Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction

HONPAS: A linear scaling open-source solution for large system simulations

Incommensurate charge order phase in Fe2OBO3 due to geometrical frustration.

Intrinsic Origin of Enhancement of Ferroelectricity in SnTe Ultrathin Films

Lattice-distortion Induced Magnetic Transition from Low-temperature Antiferromagnetism to High-temperature Ferrimagnetism in Double Perovskites A2FeOsO6 (A = Ca, Sr).

Linear scaling calculation of band edge states and doped semiconductors.

Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

Linear-scaling density matrix perturbation treatment of electric fields in solids.

Magnetic properties and energy-mapping analysis

Most spin-1/2 transition-metal ions do have single ion anisotropy

Neutron scattering measurements of spatially anisotropic magnetic exchange interactions in semiconducting K0.85 Fe1.54Se2 (TN = 280 K. ⬇️

Observation of spin-orbit magnetoresistance in metallic thin films on magnetic insulators

Orbital Delocalization and Enhancement of Magnetic Interactions in Perovskite Oxyhydrides

Ordered Semiconducting Nitrogen-Graphene Alloys

Origin and Enhancement of Hole-Induced Ferromagnetism in First-Rowd0Semiconductors

Origin of the structural and magnetic anomalies of the layered compound SrFeO2: a density functional investigation

Overcoming the phase inhomogeneity in chemically functionalized graphene: the case of graphene oxides

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface

Predicting a ferrimagnetic phase of Zn(2)FeOsO(6) with strong magnetoelectric coupling

Predicting the spin-lattice order of frustrated systems from first principles

Predicting two-dimensional boron-carbon compounds by the global optimization method

Prediction of (TiO2)x(Cu2O)y alloys for efficient photoelectrochemical water splitting

Prediction of Intrinsic Ferromagnetic Ferroelectricity in a Transition-Metal Halide Monolayer.

Prediction of Spin Orientations in Terms of HOMO-LUMO Interactions Using Spin-Orbit Coupling as Perturbation.

Prediction of room-temperature half-metallicity in layered halide double perovskites

Prediction of silicon-based layered structures for optoelectronic applications.

Realizing Magnetoelectric Coupling with Hydrogen Intercalation

Self-stopping effects of lithium penetration into silicon nanowires.

Shape control of Al nanoclusters by ligand size

Si3AlP: a new promising material for solar cell absorber

Single-ion anisotropy, Dzyaloshinskii-Moriya interaction, and negative magnetoresistance of the spin-1/2 pyrochlore R2V2O7

Spin orientations of the spin-half Ir(4+) ions in Sr3NiIrO6, Sr2IrO4, and Na2IrO3: Density functional, perturbation theory, and Madelung potential analyses.

Spin-orbit coupling and ion displacements in multiferroic TbMnO3

Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes.

Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity inCu2OSeO3

Structural diversity and electronic properties of Cu2SnX3(X=S, Se): A first-principles investigation

Structure and Composition of the 200 K-Superconducting Phase of H2 S at Ultrahigh Pressure: The Perovskite (SH(-) )(H3 S(+) ).

Structure-Property Relations in Multiferroic [(CH3)2NH2] M(HCOO)3 ( M = Mn, Co, Ni)

Structures of [Ag7(SR)4]- and [Ag7(DMSA)4]-.

Thermal conductivity of disordered two-dimensional binary alloys

Thermodynamically stable single-side hydrogenated graphene

Toward Intrinsic Room-Temperature Ferromagnetism in Two-Dimensional Semiconductors

Towards direct-gap silicon phases by the inverse band structure design approach

Two-Dimensional Hexagonal Transition-Metal Oxide for Spintronics.

Two-Dimensional Phosphorus Oxides as Energy and Information Materials

Ultra-High-Temperature Ferromagnetism in Intrinsic Tetrahedral Semiconductors

Understanding the clean interface between covalent Si and ionic Al2O3

Unusual Ferroelectricity in Two-Dimensional Perovskite Oxide Thin Films.

Van der Waals engineering of magnetism

What are grain boundary structures in graphene?

Xiang et al. reply