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

A new family of multifunctional silicon clathrates: Optoelectronic and thermoelectric applications

(2017) Yinqiao Liu et al.   JOURNAL OF APPLIED PHYSICS

Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C70 Peapods

(2017) Xigui Yang et al.   PHYSICAL REVIEW LETTERS

Properties of the exotic metastable ST12 germanium allotrope

(2017) Zhisheng Zhao et al.   Nature Communications

Pseudo-topotactic conversion of carbon nanotubes to T-carbon nanowires under picosecond laser irradiation in methanol

(2017) Jinying Zhang et al.   Nature Communications

Direct and quasi-direct band gap silicon allotropes with remarkable stability

(2016) Chaoyu He et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pathways to exotic metastable silicon allotropes

(2016) Bianca Haberl et al.   Applied Physics Reviews

Novel silicon phases and nanostructures for solar energy conversion

(2016) Stefan Wippermann et al.   Applied Physics Reviews

Low-density silicon allotropes for photovoltaic applications

(2015) Maximilian Amsler et al.   PHYSICAL REVIEW B

Low-energy tetrahedral polymorphs of carbon, silicon, and germanium

(2015) Andrés Mujica et al.   PHYSICAL REVIEW B

Experimental evidence of new tetragonal polymorphs of silicon formed through ultrafast laser-induced confined microexplosion

(2015) L. Rapp et al.   Nature Communications

A new phase from compression of carbon nanotubes with anisotropic Dirac fermions

(2015) Xiao Dong et al.   Scientific Reports

Direct Band Gap Silicon Allotropes

(2014) Qianqian Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of an open-framework allotrope of silicon

(2014) Duck Young Kim et al.   NATURE MATERIALS

Computational search for direct band gap silicon crystals

(2014) In-Ho Lee et al.   PHYSICAL REVIEW B

sp3-hybridized framework structure of group-14 elements discovered by genetic algorithm

(2014) Manh Cuong Nguyen et al.   PHYSICAL REVIEW B

First-principles structural design of superhard materials

(2013) Xinxin Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach

(2013) H. J. Xiang et al.   PHYSICAL REVIEW LETTERS

M585, a low energy superhard monoclinic carbon phase

(2013) Chaoyu He et al.   SOLID STATE COMMUNICATIONS

Compressed carbon nanotubes: A family of new multifunctional carbon allotropes

(2013) Meng Hu et al.   Scientific Reports

Tetragonal Allotrope of Group 14 Elements

(2012) Zhisheng Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lowest enthalpy polymorph of cold-compressed graphite phase

(2012) Da Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

(2012) Silvana Botti et al.   PHYSICAL REVIEW B

Prediction of a metastable phase of silicon in theIbamstructure

(2012) Brad D. Malone et al.   PHYSICAL REVIEW B

New superhard carbon phases between graphite and diamond

(2012) Chaoyu He et al.   SOLID STATE COMMUNICATIONS

Modeling hardness of polycrystalline materials and bulk metallic glasses

(2011) Xing-Qiu Chen et al.   INTERMETALLICS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Denser than diamond:Ab initiosearch for superdense carbon allotropes

(2011) Qiang Zhu et al.   PHYSICAL REVIEW B

T-Carbon: A Novel Carbon Allotrope

(2011) Xian-Lei Sheng et al.   PHYSICAL REVIEW LETTERS

Hypothetical low-energy chiral framework structure of group 14 elements

(2010) Chris J. Pickard et al.   PHYSICAL REVIEW B

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Superhard Monoclinic Polymorph of Carbon

(2009) Quan Li et al.   PHYSICAL REVIEW LETTERS

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

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B