Exploration and investigation of stable novel Al2O3 by high-throughput screening and density functional theory

All sp2 hybridization BN polymorphs with wide bandgap

(2022) Qingyang Fan et al.   JOURNAL OF APPLIED PHYSICS

A novel superhard boron nitride polymorph with monoclinic symmetry

(2022) Qingyang Fan et al.   COMMUNICATIONS IN THEORETICAL PHYSICS

Two novel large-cell boron nitride polymorphs

(2022) Qingyang Fan et al.   DIAMOND AND RELATED MATERIALS

Two novel carbon allotropes with tetragonal symmetry: First-principles calculations

(2022) Mengjiang Xing et al.   JOURNAL OF SOLID STATE CHEMISTRY

Si–C alloys with direct band gaps for photoelectric application

(2022) Qingyang Fan et al.   VACUUM

A larger-cell tetragonal carbon allotrope tP176 carbon with superhardness

(2022) Qingyang Fan et al.   MATERIALS LETTERS

An orthorhombic carbon allotrope with a quasi-direct band gap and superhard

(2022) Mengjiang Xing et al.   DIAMOND AND RELATED MATERIALS

Group 14 elements in the Cmcm phase with a direct band structure for photoelectric application

(2022) Qingyang Fan et al.   PHYSICA SCRIPTA

Intercalated architecture of MA2Z4 family layered van der Waals materials with emerging topological, magnetic and superconducting properties

(2021) Lei Wang et al.   Nature Communications

Deuterated Polycyclic Aromatic Hydrocarbons in the Interstellar Medium: The C–D Band Strengths of Multideuterated Species

(2021) X. J. Yang et al.   ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES

P213 BN: a novel large-cell boron nitride polymorph

(2021) Qingyang Fan et al.   COMMUNICATIONS IN THEORETICAL PHYSICS

Designing sp3 networks of two novel carbon allotropes in the P4/mmm phase

(2021) Mengjiang Xing et al.   CHINESE JOURNAL OF PHYSICS

Ima2 C32: An orthorhombic carbon allotrope with direct band gap

(2021) Qingyang Fan et al.   DIAMOND AND RELATED MATERIALS

High-Throughput Screening of Two-Dimensional Planar sp2 Carbon Space Associated with a Labeled Quotient Graph

(2021) Xizhi Shi et al.   Journal of Physical Chemistry Letters

A novel BN polymorph with ductile manner

(2021) Xinhai Yu et al.   JOURNAL OF SOLID STATE CHEMISTRY

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

(2020) Qidong Zhang et al.   Materials

Electronic structure and optical properties of Ge and F doped α-Ga2O3: First-principles investigations

(2020) Ti-Kang Shu et al.   Chinese Physics B

Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α-Al2O3 interfaces by first-principles study

(2020) Lu Chen et al.   SCRIPTA MATERIALIA

Anisotropy of thermal expansion of 3Y-TZP, α-Al 2 O 3 and composites from 3Y-TZP/α-Al 2 O 3 system

(2018) Grzegorz Grabowski et al.   Archives of Civil and Mechanical Engineering

III-Nitride Polymorphs: XN (X=Al, Ga, In) in the Pnma phase

(2018) Qingyang Fan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles

(2018) Chaoyu He et al.   PHYSICAL REVIEW LETTERS

Investigation of structural, magneto-electronic, and thermoelectric response of ductile SnAlO3from high-throughput DFT calculations

(2017) Shakeel Ahmad Khandy et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Pressure-induced boron nitride nanotube derivatives: 3D metastable allotropes

(2017) Mei Xiong et al.   JOURNAL OF APPLIED PHYSICS

High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13C NMR Chemical Shifts and Spin–Spin Coupling Constants

(2017) Andrei G. Kutateladze et al.   JOURNAL OF ORGANIC CHEMISTRY

A first-principles study of the properties of four predicted novel phases of AlN

(2017) Ruike Yang et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

(2017) Antoine A. Emery et al.   Scientific Data

Novel high-pressure phases of AlN: A first-principles study

(2016) Chao Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations

(2016) Sangavi Pari et al.   Journal of Physical Chemistry C

Interpretation of the Changing the Band Gap of Al2O3 Depending on Its Crystalline Form: Connection with Different Local Symmetries

(2015) Elena O. Filatova et al.   Journal of Physical Chemistry C

Phase dependent thermal and spectroscopic responses of Al2O3nanostructures with different morphogenesis

(2015) Jitendra Gangwar et al.   Nanoscale

Prediction of new thermodynamically stable aluminum oxides

(2015) Yue Liu et al.   Scientific Reports

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Prediction of an U2S3-type polymorph of Al2O3 at 3.7 Mbar

(2008) K. Umemoto et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA