Low-density silicon allotropes for photovoltaic applications

Efficient route to phase selective synthesis of type II silicon clathrates with low sodium occupancy

(2014) Lakshmi Krishna et al.   CRYSTENGCOMM

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

Energetic and vibrational analysis of hydrogenated siliconmvacancies above saturation

(2014) S. Alireza Ghasemi 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

A family of low-energy low-density silicon allotropes built from the diamond structure

(2013) L. Pizzagalli   EPL

Structural and vibrational stability of M and Z phases of silicon and germanium from first principles

(2013) A. Bautista-Hernández et al.   JOURNAL OF APPLIED PHYSICS

Superconductivity in Al-substituted Ba8Si46 clathrates

(2013) Yang Li et al.   JOURNAL OF APPLIED PHYSICS

sp3-Bonded silicon allotropes based on the Kelvin problem

(2013) Hui-Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Carbon structures and defect planes in diamond at high pressure

(2013) Silvana Botti et al.   PHYSICAL REVIEW B

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

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

Synthesis of Group IV Clathrates for Photovoltaics

(2013) Aaron D. Martinez et al.   IEEE Journal of Photovoltaics

Silicon clathrates as anode materials for lithium ion batteries?

(2013) Jianjun Yang et al.   Journal of Materials Chemistry A

Synthesis and optical band gaps of alloyed Si–Ge type II clathrates

(2013) Lauryn L. Baranowski et al.   Journal of Materials Chemistry C

Electrochemical Cycling of Sodium-Filled Silicon Clathrate

(2013) Nicholas A. Wagner et al.   ChemElectroChem

Na-Si Clathrates Are High-Pressure Phases: A Melt-Based Route to Control Stoichiometry and Properties

(2012) Oleksandr O. Kurakevych et al.   CRYSTAL GROWTH & DESIGN

Electrochemical Lithiation of Silicon Clathrate-II

(2012) Thorsten Langer et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors

(2012) Mayeul d’Avezac et al.   PHYSICAL REVIEW LETTERS

Crystal Structure of Cold Compressed Graphite

(2012) Maximilian Amsler et al.   PHYSICAL REVIEW LETTERS

Efficient moves for global geometry optimization methods and their application to binary systems

(2011) Michael Sicher et al.   JOURNAL OF CHEMICAL PHYSICS

Structural Principles of Semiconducting Group 14 Clathrate Frameworks

(2010) Antti J. Karttunen et al.   INORGANIC CHEMISTRY

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

An extensive theoretical survey of low-density allotropy in silicon

(2010) Martijn A. Zwijnenburg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic and optical properties of body-centered-tetragonal Si and Ge

(2010) Brad D. Malone et al.   PHYSICAL REVIEW B

Structural metastability of endohedral silicon fullerenes

(2010) Alex Willand et al.   PHYSICAL REVIEW B

Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods

(2010) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Hypothetical low-energy chiral framework structure of group 14 elements

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

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Thermoelectric clathrates of type I

(2009) Mogens Christensen et al.   DALTON TRANSACTIONS

Synthesis, Crystal Structure, and Transport Properties of Na22Si136

(2009) M. Beekman et al.   JOURNAL OF ELECTRONIC MATERIALS

A Minima Hopping Study of All-Atom Protein Folding and Structure Prediction

(2009) Shantanu Roy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Preparation and Crystal Growth of Na24Si136

(2009) Matt Beekman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of large gold clusters obtained by global optimization using the minima hopping method

(2009) Kuo Bao et al.   PHYSICAL REVIEW B

Daubechies wavelets as a basis set for density functional pseudopotential calculations

(2008) Luigi Genovese et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiosurvey of the electronic structure of tetrahedrally bonded phases of silicon

(2008) Brad D. Malone et al.   PHYSICAL REVIEW B

Ab initiostudy of the optical properties of Si-XII

(2008) Brad D. Malone 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

Inorganic clathrate-II materials of group 14: synthetic routes and physical properties

(2007) M. Beekman et al.   JOURNAL OF MATERIALS CHEMISTRY