相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Stochastic generation of complex crystal structures combining group and graph theory with application to carbon
Xizhi Shi et al.
PHYSICAL REVIEW B (2018)
A new family of multifunctional silicon clathrates: Optoelectronic and thermoelectric applications
Yinqiao Liu et al.
JOURNAL OF APPLIED PHYSICS (2017)
Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C70 Peapods
Xigui Yang et al.
PHYSICAL REVIEW LETTERS (2017)
Properties of the exotic metastable ST12 germanium allotrope
Zhisheng Zhao et al.
NATURE COMMUNICATIONS (2017)
Pseudo-topotactic conversion of carbon nanotubes to T-carbon nanowires under picosecond laser irradiation in methanol
Jinying Zhang et al.
NATURE COMMUNICATIONS (2017)
New candidate for the simple cubic carbon sample shock-synthesized by compression of the mixture of carbon black and tetracyanoethylene
Chaoyu He et al.
CARBON (2017)
Direct and quasi-direct band gap silicon allotropes with remarkable stability
Chaoyu He et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Pathways to exotic metastable silicon allotropes
Bianca Haberl et al.
APPLIED PHYSICS REVIEWS (2016)
Novel silicon phases and nanostructures for solar energy conversion
Stefan Wippermann et al.
APPLIED PHYSICS REVIEWS (2016)
Low-density silicon allotropes for photovoltaic applications
Maximilian Amsler et al.
PHYSICAL REVIEW B (2015)
Low-energy tetrahedral polymorphs of carbon, silicon, and germanium
Andres Mujica et al.
PHYSICAL REVIEW B (2015)
Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion
L. Rapp et al.
NATURE COMMUNICATIONS (2015)
A new phase from compression of carbon nanotubes with anisotropic Dirac fermions
Xiao Dong et al.
SCIENTIFIC REPORTS (2015)
Synthesis of an open-framework allotrope of silicon
Duck Young Kim et al.
NATURE MATERIALS (2015)
Direct Band Gap Silicon Allotropes
Qianqian Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Computational search for direct band gap silicon crystals
In-Ho Lee et al.
PHYSICAL REVIEW B (2014)
sp3-hybridized framework structure of group-14 elements discovered by genetic algorithm
Manh Cuong Nguyen et al.
PHYSICAL REVIEW B (2014)
M585, a low energy superhard monoclinic carbon phase
Chaoyu He et al.
SOLID STATE COMMUNICATIONS (2014)
First-principles structural design of superhard materials
Xinxin Zhang et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach
H. J. Xiang et al.
PHYSICAL REVIEW LETTERS (2013)
Compressed carbon nanotubes: A family of new multifunctional carbon allotropes
Meng Hu et al.
SCIENTIFIC REPORTS (2013)
Tetragonal Allotrope of Group 14 Elements
Zhisheng Zhao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Lowest enthalpy polymorph of cold-compressed graphite phase
Da Li et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
Silvana Botti et al.
PHYSICAL REVIEW B (2012)
Prediction of a metastable phase of silicon in the Ibam structure
Brad D. Malone et al.
PHYSICAL REVIEW B (2012)
New superhard carbon phases between graphite and diamond
Chaoyu He et al.
SOLID STATE COMMUNICATIONS (2012)
Modeling hardness of polycrystalline materials and bulk metallic glasses
Xing-Qiu Chen et al.
INTERMETALLICS (2011)
Ab initio random structure searching
Chris J. Pickard et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2011)
Denser than diamond: Ab initio search for superdense carbon allotropes
Qiang Zhu et al.
PHYSICAL REVIEW B (2011)
T-Carbon: A Novel Carbon Allotrope
Xian-Lei Sheng et al.
PHYSICAL REVIEW LETTERS (2011)
Hypothetical low-energy chiral framework structure of group 14 elements
Chris J. Pickard et al.
PHYSICAL REVIEW B (2010)
Crystal structure prediction via particle-swarm optimization
Yanchao Wang et al.
PHYSICAL REVIEW B (2010)
Superhard Monoclinic Polymorph of Carbon
Quan Li et al.
PHYSICAL REVIEW LETTERS (2009)
First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures
Atsushi Togo et al.
PHYSICAL REVIEW B (2008)
USPEX - Evolutionary crystal structure prediction
Colin W. Glass et al.
COMPUTER PHYSICS COMMUNICATIONS (2006)
Hypothetical hard structures of carbon with cubic symmetry
Filipe J. Ribeiro et al.
PHYSICAL REVIEW B (2006)
High-pressure phases of silane
Chris J. Pickard et al.
PHYSICAL REVIEW LETTERS (2006)
Crystal structure prediction using ab initio evolutionary techniques:: Principles and applications
Artem R. Oganov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A quenchable superhard carbon phase synthesized by cold compression of carbon nanotubes
ZW Wang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Bonding changes in compressed superhard graphite
WL Mao et al.
SCIENCE (2003)
A new natural, super-hard, transparent polymorph of carbon from the Popigai impact crater, Russia
A El Goresy et al.
COMPTES RENDUS GEOSCIENCE (2003)
Hardness of covalent crystals
FM Gao et al.
PHYSICAL REVIEW LETTERS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First-principles simulation: ideas, illustrations and the CASTEP code
MD Segall et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)
Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
Y Le Page et al.
PHYSICAL REVIEW B (2002)