A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Microscopic theory of hardness and design of novel superhard crystals

(2012) Yongjun Tian et al.   INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS

Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen

(2012) Hanyu Liu et al.   Journal of Physical Chemistry C

Spiral chain O4 form of dense oxygen

(2012) L. Zhu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Superconductive sodalite-like clathrate calcium hydride at high pressures

(2012) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Pressure-Induced Formation of Noble Metal Hydrides

(2011) Guoying Gao et al.   Journal of Physical Chemistry C

High pressure partially ionic phase of water ice

(2011) Yanchao Wang et al.   Nature Communications

Formation, structure, and electric property of CaB4 single crystal synthesized under high pressure

(2010) Zhongyuan Liu et al.   APPLIED PHYSICS LETTERS

Bulk Re2C: Crystal Structure, Hardness, and Ultra-incompressibility

(2010) Zhisheng Zhao et al.   CRYSTAL GROWTH & DESIGN

Crystal Structures and Exotic Behavior of Magnesium under Pressure

(2010) Peifang Li et al.   Journal of Physical Chemistry C

Compressive Strength of Diamond from First-Principles Calculation

(2010) Xiaoguang Luo et al.   Journal of Physical Chemistry C

Predicting new superhard phases

(2010) Q. Li et al.   Journal of Superhard Materials

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Superhard and superconductive polymorphs of diamond-like BC3

(2010) Hanyu Liu et al.   PHYSICS LETTERS A

Rhombohedral superhard structure of BC2N

(2009) Quan Li et al.   JOURNAL OF APPLIED PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Superhard phases of simple substances and binary compounds of the B-C-N-O system: from diamond to the latest results (a Review)

(2009) O. O. Kurakevych   Journal of Superhard Materials

Carbon nitride:Ab initioinvestigation of carbon-rich phases

(2009) Judy N. Hart et al.   PHYSICAL REVIEW B

Superhard Monoclinic Polymorph of Carbon

(2009) Quan Li et al.   PHYSICAL REVIEW LETTERS

Ab initio simulation of the fundamental vibrational frequencies of selected pyrite-type pnictides

(2008) M. Meier et al.   CHEMICAL PHYSICS LETTERS

Hardness of covalent compounds: Roles of metallic component and d valence electrons

(2008) Xiaoju Guo et al.   JOURNAL OF APPLIED PHYSICS

Transition pathway ofCO2crystals under high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

State of Art and recent trends in bulk carbon nitrides synthesis

(2007) Graziella Goglio et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS