List of works - Yu-Jun Zhao

A systematic first-principles study of surface energies, surface relaxation and Friedel oscillation of magnesium surfaces

scholarly article by Jia-Jun Tang et al published 26 February 2014 in Journal of Physics D

Advanced tetrahedrally-bonded magnetic semiconductors for spintronic applications

AlH3-mediated mechanism in hydriding/dehydriding of NaAlH4

Antisymmetric magnetoresistance in van der Waals Fe3GeTe2/graphite/Fe3GeTe2 trilayer heterostructures

scientific article published on 05 July 2019

Catalytic Reactivity of CuNi Alloys toward H2O and CO Dissociation for an Efficient Water–Gas Shift: A DFT Study

Comparison of S Poisoning Effects on CO Adsorption on Pd, Au, and Bimetallic PdAu (111) Surfaces

Comparison of predicted ferromagnetic tendencies of Mn substituting the Ga site in III–V’s and in I–III–VI2 chalcopyrite semiconductors

Controllable hydrogen adsorption and desorption by strain modulation on Ti decorated defective graphene

Energetics and structure of single Ti defects and their influence on the decomposition of NaAlH4

scientific article published on 03 November 2010

Energy landscape of Au13: a global view of structure transformation

scientific article published on 01 February 2020

Express penetration of hydrogen on Mg(10͞13) along the close-packed-planes

scientific article

First-Principles Study of Aziridinium Lead Iodide Perovskite for Photovoltaics

scientific article published on 23 January 2019

First-Principles Study of Biaxial Strain Effect on Hydrogen Adsorbed Mg (0001) Surface

First-principle prediction of robust half-metallic Te-based half-Heusler alloys

First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2(Y=Fand OH) all-2D semiconductor/metal contacts

scholarly article in Physical Review B, vol. 87 no. 24, June 2013

First-principles prediction of a new class of photovoltaic materials: I-III-IV2-V4 phosphides

First-principles prediction of a promising p-type transparent conductive material CsGeCl3

First-principles study of Mg/Al2MgC2 heterogeneous nucleation interfaces

First-principles study of the formation and migration of native defects in LiNH2BH3.

scientific article published in January 2013

First-principles study of the structural, magnetic, and electronic properties of LiMBO3 (M=Mn, Fe, Co)

H-Bond Interaction-Enhanced Dissociation of H2O on Si(100)-2×1

Interaction between NO and Na, O, S, Cl on Au and Pd(111) surfaces

scientific article published on 07 July 2011

Inverse NiO1–x/Cu Catalyst with High Activity toward Water–Gas Shift

Magnetism and electronic structure of Fe chains and nano-wires

Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation

Motif based high-throughput structure prediction of superconducting monolayer titanium boride

scientific article published on 09 July 2020

Order-disorder phase transitions in the two-dimensional semiconducting transition metal dichalcogenide alloys Mo(1-x)W(x)X₂ (X = S, Se, and Te).

scientific article published on 21 October 2014

Overlayer and superlattice studies of metal/ceramic interfaces: Fe/TiC

Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

Pushing p-type conductivity in ZnO by (Zr, N) codoping: A first-principles study

P–n codoping induced enhancement of ferromagnetism in Mn-doped In2O3: A first-principles study

Quantum Dynamics Simulation of Doublet Excitation and Magnetic Field Effect in Neutral Radical Materials

scientific article published on 30 January 2020

Quasilattice-Conserved Optimization of the Atomic Structure of Decagonal Ael-Co-Ni Quasicrystals

Screened-exchange determination of the optical properties of large gap insulators: CaF2

Sn-C and Se-C Co-Bonding SnSe/Few-Layered Graphene Micro-Nano Structure: Route to a Densely Compacted and Durable Anode for Lithium/Sodium-Ion Batteries

scientific article published on 30 September 2019

Stability of BiAlO3 and its vacancy defects: A first-principles study

article published in 2011

Stability of transition metals on Mg(0001) surfaces and their effects on hydrogen adsorption

Structural stability and magnetic properties of Co-doped or adsorbed polar-ZnO surface

Structural stability of Cr-related defect complex in diamond for single photon sources: A first-principles study

Structural, electronic and magnetic properties of chalcopyrite magnetic semiconductors: A first-principles study

Structure, electronic and electrochemical properties of Li-rich metal phosphate by first-principles study

Symbiotic CeH 2.73 /CeO 2 catalyst: A novel hydrogen pump

Synthesis and Catalytic Properties of Porous Metal Silica Materials Templated and Functionalized by Extended Coordination Cages

scientific article published on 18 December 2019

THE STRUCTURE, MAGNETISM AND CONDUCTIVITY OF Li3V2(PO4)3: A THEORETICAL AND EXPERIMENTAL STUDY

The effect of oxygen vacancies on the structure and electrochemistry of LiTi2(PO4)3 for lithium-ion batteries: A combined experimental and theoretical study

article by Jia-Yan Luo et al published December 2009 in Journal of Power Sources

The magnetoelectric properties of A- or B-site-doped PbVO3films: A first-principles study

The oxygen octahedral distortion induced magnetic enhancement in multiferroic Bi1−xYbxFe0.95Co0.05O3 powders

Theoretical investigation of structural stability and electronic properties of hydrogenated silicon nanocrystals: Size, shape, and surface reconstruction

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

Theoretical search for half-Heusler topological insulators

scholarly article in Physical Review B, vol. 91 no. 9, March 2015

Theoretical studies of geometry asymmetry in tellurium nanostructures: intrinsic dipole, charge separation, and semiconductor–metal transition

scholarly article by Yan-Mei Tan et al published 5 September 2014 in RSC Advances

Theoretical studies of the passivants' effect on the Si(x)Ge(1-x) nanowires: composition profiles, diameter, shape, and electronic properties