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February 2013 |
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March 2017 |
Computational screening of perovskite metal oxides for optimal solar light capture
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January 2012 |
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
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July 2013 |
Efficient Computational Screening of Organic Polymer Photovoltaics
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April 2013 |
Computational screening of functionalized zinc porphyrins for dye sensitized solar cells
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January 2013 |
Design of nitride semiconductors for solar energy conversion
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January 2016 |
Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials
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February 2012 |
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach
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January 2016 |
High Throughput Methodology for Synthesis, Screening, and Optimization of Solid State Lithium Ion Electrolytes
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May 2011 |
A Computational Investigation of Li 9 M 3 (P 2 O 7 ) 3 (PO 4 ) 2 (M = V, Mo) as Cathodes for Li Ion Batteries
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Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations
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The Electrolyte Genome project: A big data approach in battery materials discovery
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June 2015 |
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
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January 2015 |
Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations
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January 2011 |
Recharging lithium battery research with first-principles methods
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March 2011 |
Opportunities and challenges for first-principles materials design and applications to Li battery materials
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September 2010 |
First-principles prediction of redox potentials in transition-metal compounds with
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December 2004 |
Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations
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August 2011 |
Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing
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September 2011 |
Alloy catalysts designed from first principles
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October 2004 |
Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach
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December 2009 |
Combinatorial discovery of metal co-catalysts for the carbonylation of phenol
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November 2003 |
Towards the computational design of solid catalysts
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April 2009 |
Density functional theory in surface chemistry and catalysis
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January 2011 |
Discovery of technical methanation catalysts based on computational screening
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August 2007 |
High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts
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October 2003 |
Selectivity driven design of bimetallic ethylene epoxidation catalysts from first principles
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June 2004 |
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts
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April 2006 |
TE Design Lab: A virtual laboratory for thermoelectric material design
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February 2016 |
Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations
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November 2011 |
Automated Search for New Thermoelectric Materials: The Case of LiZnSb
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September 2006 |
Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
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October 2008 |
Intrinsic lattice thermal conductivity of semiconductors from first principles
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December 2007 |
Computationally guided discovery of thermoelectric materials
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August 2017 |
Potential for high thermoelectric performance in n-type Zintl compounds: a case study of Ba doped KAlSb 4
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January 2017 |
Thermoelectric Performance and Defect Chemistry in n-Type Zintl KGaSb 4
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May 2017 |
�ber den. Zusammenhang des Abschlusses der Elektronengruppen im Atom mit den chemischen Valenzzahlen
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January 1926 |
Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors
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November 2010 |
Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights
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January 2009 |
Electronic and optical properties of Cu2ZnSnS4 and Cu2ZnSnSe4
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March 2010 |
Phase Stability and Electronic Structure of In-Free Photovoltaic Materials: Cu 2 ZnSiSe 4 , Cu 2 ZnGeSe 4 , and Cu 2 ZnSnSe 4
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December 2010 |
Phase Stability and Electronic Structure of In-Free Photovoltaic Materials Cu 2 IISnSe 4 (II: Zn, Cd, Hg)
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May 2011 |
Structural properties and quasiparticle band structures of Cu-based quaternary semiconductors for photovoltaic applications
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March 2012 |
A neutron diffraction study of the stannite-kesterite solid solution series [A neutron diffraction study of the stannite-kesterite solid solution series]
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February 2007 |
The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study
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June 2011 |
Solid-State NMR and Raman Spectroscopy To Address the Local Structure of Defects and the Tricky Issue of the Cu/Zn Disorder in Cu-Poor, Zn-Rich CZTS Materials
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July 2014 |
Point defects in Cu 2 ZnSnSe 4 (CZTSe): Resonant X-ray diffraction study of the low-temperature order/disorder transition : Point defects in Cu
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July 2017 |
Direct observation of Cu, Zn cation disorder in Cu 2 ZnSnS 4 solar cell absorber material using aberration corrected scanning transmission electron microscopy : Aberration corrected STEM in Cu, Zn cation disorder in CZTS
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September 2012 |
Raman scattering and disorder effect in Cu 2 ZnSnS 4
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March 2013 |
A low-temperature order-disorder transition in Cu 2 ZnSnS 4 thin films
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January 2014 |
The band gap of Cu2ZnSnSe4: Effect of order-disorder
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September 2014 |
Cu-Zn disorder and band gap fluctuations in Cu 2 ZnSn(S,Se) 4 : Theoretical and experimental investigations : Cu-Zn disorder and band gap fluctuations in Cu
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September 2015 |
Order-disorder transition in B-type Cu 2 ZnSnS 4 and limitations of ordering through thermal treatments
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June 2016 |
Effect of the order-disorder transition on the optical properties of Cu 2 ZnSnS 4
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May 2016 |
Thermal conductivity reduction in SiGe alloys by the addition of nanophase particles
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February 1995 |
Improved thermoelectric performance of hot pressed nanostructured n-type SiGe bulk alloys
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January 2014 |
Ge–Si Thermoelectric Power Generator
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January 1964 |
Effects of nanoscale porosity on thermoelectric properties of SiGe
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May 2010 |
Enhanced thermoelectric figure of merit in nanostructured n-type silicon germanium bulk alloy
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November 2008 |
Enhanced Thermoelectric Figure-of-Merit in Nanostructured p-type Silicon Germanium Bulk Alloys
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December 2008 |
Cu 2 ZnGeSe 4 Nanocrystals: Synthesis and Thermoelectric Properties
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February 2012 |
Colloidal synthesis and thermoelectric properties of Cu 2 SnSe 3 nanocrystals
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January 2013 |
Thermoelectric figure of merit and maximum power factor in III–V semiconductor nanowires
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April 2004 |
Reduced Thermal Conductivity in Nanoengineered Rough Ge and GaAs Nanowires
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April 2010 |
Enhanced thermoelectric figure of merit in thin GaAs nanowires
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January 2015 |
Atomistic Design of Thermoelectric Properties of Silicon Nanowires
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April 2008 |
Thermoelectric Characterization of Electronic Properties of GaMnAs Nanowires
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January 2012 |
One-Dimensional Quantum Confinement Effect Modulated Thermoelectric Properties in InAs Nanowires
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February 2012 |
Full thermoelectric characterization of InAs nanowires using MEMS heater/sensors
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July 2014 |
InAs/InSb nanowire heterostructures grown by chemical beam epitaxy
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November 2009 |
Enhanced Thermoelectric Performance of Cu2CdSnSe4 by Mn Doping: Experimental and First Principles Studies
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July 2014 |
Improved Thermoelectric Properties of Cu-Doped Quaternary Chalcogenides of Cu 2 CdSnSe 4
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October 2009 |
Phonon Scattering through a Local Anisotropic Structural Disorder in the Thermoelectric Solid Solution Cu 2 Zn 1– x Fe x GeSe 4
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December 2012 |
Effect of Isovalent Substitution on the Thermoelectric Properties of the Cu 2 ZnGeSe 4– x S x Series of Solid Solutions
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December 2013 |
Multi-cations compound Cu2CoSnS4: DFT calculating, band engineering and thermoelectric performance regulation
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June 2017 |
Thermoelectric properties of indium doped Cu2CdSnSe4
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May 2016 |
Thermoelectric Properties of In-Doped Cu2ZnGeSe4
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October 2015 |
Measuring thermoelectric transport properties of materials
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January 2015 |
A high temperature apparatus for measurement of the Seebeck coefficient
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June 2011 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
Projector augmented-wave method
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December 1994 |
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design
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May 2002 |
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
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March 2012 |
Computational Exploration of the Binary A 1 B 1 Chemical Space for Thermoelectric Performance
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September 2015 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Special points for Brillouin-zone integrations
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June 1976 |
First principles phonon calculations in materials science
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November 2015 |
Phonon engineering through crystal chemistry
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January 2011 |
Minimum thermal conductivity in the context of diffuson -mediated thermal transport
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January 2018 |
CRC Handbook of Thermoelectrics
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January 2017 |
Preparation and characterization of copper zinc germanium sulfide selenide (Cu2ZnGeS4-ySey)
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March 1990 |
Structural characterization of the high-temperature modification of the Cu 2 ZnGeTe 4 quaternary semiconductor compound: Characterization of the high-temperature modification of Cu 2 ZnGeTe 4
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February 2016 |
X-ray powder diffraction refinement of Cu2ZnGeTe4 structure and phase diagram of the Cu2GeTe3–ZnTe system
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July 2005 |
Phase diagram of the Cu2GeSe3–ZnSe system and crystal structure of the Cu2ZnGeSe4 compound
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November 2001 |
Thermoelectric Properties of Cu2HgSnSe4-Cu2HgSnTe4 Solid Solution
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March 2014 |
Negative Thermal Expansion in ZrW 2 O 8 and HfW 2 O 8
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January 1996 |
Transition Energy and Volume Change at Three Transitions in Barium Titanate
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January 1952 |
On the Phase Transition in Lead Titanate
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July 1951 |
Colossal negative thermal expansion in BiNiO3 induced by intermetallic charge transfer
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June 2011 |
Linear Thermal Expansion Coefficient of Silicon from 293 to 1000 K
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January 2004 |
Precise determination of lattice parameter and thermal expansion coefficient of silicon between 300 and 1500 K
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July 1984 |
Derivation of Wachtman's Equation for the Temperature Dependence of Elastic Moduli of Oxide Compounds
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April 1966 |
Lattice thermal conductivity evaluated using elastic properties
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April 2017 |
Relation between the parameters of the elasticity theory and averaged bulk modulus of solids
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November 2011 |
Bulk modulus and hardness of chalcopyrite structured solids
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April 2013 |
Lattice dynamics and structure of GeTe, SnTe and PbTe
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December 2012 |
Lattice Thermal Conductivity of Disordered Semiconductor Alloys at High Temperatures
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September 1963 |
Effect of extended strain fields on point defect phonon scattering in thermoelectric materials
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January 2015 |