Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

Article Chemistry, Physical

Ab initio study of two-dimensional MgAl2Se4 and MgIn2Se4 with high stability, high electron mobility, and high thermoelectric figure of merit

Wenyu Fang et al.

Summary: Two-dimensional materials, MgAl2Se4 and MgIn2Se4, possess low thermal conductivity and high electrical properties, showing potential applications in nanoelectronics and thermoelectric devices.

JOURNAL OF ALLOYS AND COMPOUNDS (2023)

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Article Biochemistry & Molecular Biology

Nowotny-Juza phase KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds: applicability in photovoltaics and thermoelectric generators

Pallavi Verma et al.

Summary: In this study, KBeX (X = N, P, As, Sb, and Bi) half-Heusler compounds were investigated for their inherent properties using FP-LAPW + lo scheme and WIEN2k package based on density functional theory. The structural and band structural parameters were explained, and various optical, thermoelectric, and thermodynamic parameters were analyzed in detail. The trend of lattice constant in these materials confirmed the reliability of this investigation. The band structures showed that all materials were direct band gap semiconductors except KBeN. Highest absorption and optical conductivity were observed, supporting the theoretical concept and accuracy of the projected outcomes. All materials (except KBeBi) exhibited a figure of merit close to unity in both p- and n-regions, with a slight decay observed with increasing temperature, indicating their potential as thermoelectric candidates at room temperature. The values of optical and thermoelectric parameters confirmed the photovoltaic and thermoelectric applications of these materials.

JOURNAL OF MOLECULAR MODELING (2023)

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Article Biochemistry & Molecular Biology

Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials

Sunita Kumari et al.

Summary: In this study, we have investigated the properties of novel metal lead-free halide double perovskite materials for renewable energy applications. These materials have attracted significant interest due to their potential use in electronic devices. Our findings indicate that these materials are indirect band gap semiconductors with a range of 1.273 to 3.986 eV. We have also examined optical parameters and found that these materials show potential for use in photovoltaics. Stability issues, thermoelectric parameters, and phonon spectra have also been analyzed, providing further evidence for the usefulness of these materials in thermoelectric devices.

JOURNAL OF MOLECULAR MODELING (2023)

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Article Physics, Multidisciplinary

Alkaline earth based antiperovskite AsPX3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

Upasana Rani et al.

Summary: In this study, the authors investigated the inherent properties of antiperovskite materials, such as bulk modulus, lattice constant, density of states, band gap, effective mass, refractive index, dielectric constant, extinction coefficient, and absorption coefficient, using density functional theory-based first-principles calculations. These materials exhibit high absorption in the Visible, Ultraviolet, and Near Infrared regions, making them promising for optoelectronic devices.

PHYSICA SCRIPTA (2023)

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Article Materials Science, Multidisciplinary

Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources

Peeyush Kumar Kamlesh et al.

Summary: The study investigates the structural, mechanical, thermal stability, electronic, optical, and thermoelectric properties of AlNiX half-Heusler compounds. The compounds exhibit metallic behavior with good mechanical and thermal stability, making them suitable for applications in photovoltaic devices and UV radiation shields.

MATERIALS CHEMISTRY AND PHYSICS (2022)

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Article Physics, Condensed Matter

Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites

Y. Selmani et al.

Summary: In this paper, the structural, electronic and optical properties of inorganic fluoroperovskites CsMF3 (M = Si or Ge) are investigated. The results show that these compounds have p-type semiconductor characteristics and potential applications in optoelectronics and thermoelectric devices.

COMPUTATIONAL CONDENSED MATTER (2022)

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Article Energy & Fuels

Emerging Study on Lead-Free Hybrid Double Perovskite (CH3NH3)2AgInBr6: Potential Material for Energy Conversion between Heat and Electricity

Upasana Rani et al.

Summary: Through an ab initio analysis, the hybrid halide double perovskite material (MA)(2)AgInBr6 HHDP is found to possess excellent optical properties and thermal stability, making it a promising candidate for lead-free, stable, and high-performance perovskite solar cells as well as thermoelectric devices.

ENERGY TECHNOLOGY (2022)

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Article Chemistry, Physical

Monolayer SnX (X = O, S, Se): Two-Dimensional Materials with Low Lattice Thermal Conductivities and High Thermoelectric Figures of Merit

Wenyu Fang et al.

Summary: This article investigates the thermoelectric properties of three two-dimensional materials SnX (X = O, S, Se). These materials exhibit high stability, are direct band gap semiconductors, and have low thermal conductivity at low temperatures, making them suitable for thermoelectric device applications.

ACS APPLIED ENERGY MATERIALS (2022)

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Article Chemistry, Physical

XTlO (X = K, Rb, Cs): Novel 2D semiconductors with high electron mobilities, ultra-low lattice thermal conductivities and high thermoelectric figures of merit at room temperature

Wenyu Fang et al.

Summary: In this work, three novel two-dimensional materials, KTlO, RbTlO, and CsTlO, were proposed for potential applications in thermoelectric materials. Based on first principles calculations, these monolayers were found to possess high stability and suitable band gaps. They exhibited anisotropic carrier mobilities, large Seebeck coefficients, high conductivities, and power factors. The research results indicate that these materials have promising applications in the fields of microelectronic devices and thermoelectric materials.

APPLIED SURFACE SCIENCE (2022)

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Article Engineering, Electrical & Electronic

Physical properties of KTaO3 compound for optoelectronic and thermoelectric applications: A DFT study

Sidra Sarfraz et al.

Summary: This study investigates the structural, electronic, optical, and thermoelectric characteristics of cubic KTaO3 material under different pressures. The results show that the pressure can modify the characteristics of the band gap, and the value of the band gap increases with pressure. In terms of optical characteristics, the value of alpha(omega) in the ultraviolet range also increases with pressure. The thermoelectric characteristics are calculated using the BoltzTraP code, and the power factor reaches its maximum value at 80 GPa, while the Seebeck coefficient achieves the highest value at 150 GPa and 800 K.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

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Review Materials Science, Multidisciplinary

Anti-perovskite materials for energy storage batteries

Zhi Deng et al.

Summary: Anti-perovskites, as the electrically inverted derivatives of perovskites, have shown great potential in energy storage applications, particularly as solid-state electrolytes with high ionic conductivity and stability. They have been utilized in various roles in batteries, demonstrating high capacity and rate capability, with ongoing research into improving their performance for future energy storage technologies.

INFOMAT (2022)

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Article Chemistry, Inorganic & Nuclear

Magnetic Properties of Mn3ZnN Anti-perovskite Nanoparticles: A Monte Carlo Simulations

R. Masrour et al.

Summary: The magnetic properties of antiferromagnetic Mn3ZnN anti-perovskite nanoparticles were studied using Monte Carlo simulations within the Ising model, including thermal magnetizations, magnetic susceptibilities, and Neel temperature.

JOURNAL OF CLUSTER SCIENCE (2021)

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Article Energy & Fuels

Fundamental theoretical design of Na-ion and K-ion based double antiperovskite X6SOA2 (X = Na, K; A = Cl, Br and I) halides: Potential candidate for energy storage and harvester

Upasana Rani et al.

Summary: The main focus is on the production and storage of energy, looking for non-toxic, eco-friendly, and inexpensive energy storage devices as alternatives to lithium-ion batteries.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

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Article Energy & Fuels

Emerging potential photovoltaic absorber hybrid halide perovskites (CH3CH2NH3PbX3; X = Br, Cl) materials: an ab-initio calculation

Tarun Kumar Joshi et al.

Summary: This study suggests replacing the cation CH3NH3+ with a larger cation CH3CH2NH3+ in the extensively explored MPX perovskite to increase resistance to the movement of lead ions through the lattice and reduce degradation against heat and moisture. The investigation shows that EPBr is suitable as a photovoltaic absorber material with a high absorption coefficient and SLME parameter, while n-type EPCl is suitable as a thermoelectric material with a high figure of merit and Seebeck coefficient.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

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Article Chemistry, Inorganic & Nuclear

Emerging potential antiperovskite materials ANX3 (A=P, As, Sb, Bi; X=Sr, Ca, Mg) for thermoelectric renewable energy generators

Upasana Rani et al.

Summary: This study successfully investigated the various characteristics of antiperovskite materials using density functional theory calculations and semiclassical Boltzmann theory, including structural, electronic, optical, thermoelectric, elastic, and thermodynamic properties. The results suggest that these materials may exhibit exceptional performance due to their specific properties.

JOURNAL OF SOLID STATE CHEMISTRY (2021)

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Article Physics, Condensed Matter

Structural, electronic and magnetic properties of the perovskite Ymno3

Y. Selmani et al.

Summary: In this study, the structural, electronic, and magnetic properties of perovskite YMnO3 were investigated using ab-initio calculations and Monte Carlo simulations. The material showed metallic behavior and underwent a ferromagnetic to paramagnetic phase transition at a critical temperature of Tc = 145 K.

SOLID STATE COMMUNICATIONS (2021)

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Article Chemistry, Physical

Electronic and thermo-physical properties of double antiperovskites X6SOA2 (X = Na, K and A = Cl, Br, I): A non-toxic and efficient energy storage materials

Upasana Rani et al.

Summary: Exploring the structural, electronic, and transport properties of cubic double antiperovskite structure X(6)SOA(2) using density functional theory, it was found that these materials exhibit promising thermoelectric properties, with band gaps ranging from 2.85 to 4.24 eV. The figure of merit of these materials approaches unity in both n- and p-type regions, suggesting their potential as efficient energy sources. This work opens up new avenues for further experimental and theoretical studies on non-toxic and environmentally safe materials.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2021)

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Article Physics, Multidisciplinary

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

Peeyush Kumar Kamlesh et al.

Summary: This study focused on the structural, electronic, optical, and thermoelectric properties of RbYZ materials with 8 valence electron count, showing promising potential for renewable energy applications. The bandgap of these materials ranges from 0.201 eV to 2.591 eV, comparable to state-of-the-art photovoltaic materials. Thermoelectric properties were computed at various temperatures, indicating that these compounds are viable candidates for renewable energy technologies.

PHYSICA SCRIPTA (2021)

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Article Physics, Multidisciplinary

FUNDAMENTAL PHYSICAL PROPERTIES OF LiInS2 AND LiInSe2 CHALCOPYRITE STRUCTURED SOLIDS

Jyoti Kumari et al.

Summary: The study examined the properties of LiInS2 and LiInSe2 chalcopyrites, finding that they have direct band gaps, ductility, and good mechanical stability. These compounds may serve as promising candidates for substituting absorbing layers in photovoltaic devices.

EAST EUROPEAN JOURNAL OF PHYSICS (2021)

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Review Chemistry, Physical

Antiperovskite Superionic Conductors: A Critical Review

Jingfeng Zheng et al.

Summary: Antiperovskite materials, such as Li3OCl0.5Br0.5 and Na3OBH4, show impressive ionic conductivities and are being explored for use in all-solid-state batteries. While they offer advantages like low melting points and ease of processing, there are challenges in understanding and reproducing their high conductivity, requiring further research and critical review.

ACS MATERIALS AU (2021)

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Article Chemistry, Multidisciplinary

Superconducting phases in a remarkable class of metallic ceramics

M. A. Hadi

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2020)

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Article Energy & Fuels

Organic tandem solar cells with 18.6% efficiency

Muath Bani Salim et al.

SOLAR ENERGY (2020)

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Article Physics, Condensed Matter

Topological and thermoelectric properties of double antiperovskite pnictides

Wen Fong Goh et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

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Article Physics, Multidisciplinary

Effect of hybrid density functionals on half-Heusler LiZnX (X = N, P and As) semiconductors: potential materials for photovoltaic and thermoelectric applications

Peeyush Kumar Kamlesh et al.

PHYSICA SCRIPTA (2020)

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Article Physics, Multidisciplinary

Structural, optoelectronic and thermoelectric properties of antiperovskite compounds Ae3PbS (Ae = Ca, Sr and Ba): A first principles study

D. M. Hoat

PHYSICS LETTERS A (2019)

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Article Physics, Condensed Matter

Magnetic properties study of the anti-perovskite Mn3CuN compound by Monte Carlo simulations

R. Khalladi et al.

SOLID STATE COMMUNICATIONS (2019)

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Article Physics, Applied

Comparative First-Principles Study of Antiperovskite Oxides and Nitrides as Thermoelectric Material: Multiple Dirac Cones, Low-Dimensional Band Dispersion, and High Valley Degeneracy

Masayuki Ochi et al.

PHYSICAL REVIEW APPLIED (2019)

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Article Chemistry, Physical

Single-Junction Organic Solar Cell with over 15% Efficiency Using Fused-Ring Acceptor with Electron-Deficient Core

Jun Yuan et al.

JOULE (2019)

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Article Physics, Condensed Matter

Magnetic properties of the perovskite BiFeO3: Monte Carlo simulation

S. Mtougui et al.

SUPERLATTICES AND MICROSTRUCTURES (2018)

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Article Chemistry, Physical

Highly efficient perovskite solar cells for light harvesting under indoor illumination via solution processed SnO2/MgO composite electron transport layers

Janardan Dagar et al.

NANO ENERGY (2018)

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Article Chemistry, Multidisciplinary

Synthesis of anti-perovskite-type carbides and nitrides from metal oxides and melamine

Daigorou Hirai et al.

RSC ADVANCES (2018)

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Article Optics

Dye-sensitized solar cells for efficient power generation under ambient lighting

Marina Freitag et al.

NATURE PHOTONICS (2017)

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Article Physics, Condensed Matter

Computational investigations on band structure and electronic features of chromium-based carbides and nitride Cr3PX (X = C and N) through the FP-APW plus LO approach

T. Seddik et al.

SUPERLATTICES AND MICROSTRUCTURES (2017)

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Article Materials Science, Multidisciplinary

Lattice thermal conductivity evaluated using elastic properties

Tiantian Jia et al.

PHYSICAL REVIEW B (2017)

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Article Chemistry, Physical

First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon

Marnik Bercx et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

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Article Chemistry, Physical

A band-gap-graded CZTSSe solar cell with 12.3% efficiency

Kee-Jeong Yang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2016)

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Article Chemistry, Multidisciplinary

Perovskite Photovoltaics for Dim-Light Applications

Chien-Yu Chen et al.

ADVANCED FUNCTIONAL MATERIALS (2015)

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Article Physics, Multidisciplinary

Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators

M. Bilal et al.

PHYSICS LETTERS A (2015)

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Article Computer Science, Interdisciplinary Applications

Thermoelectric properties of SbNCa3 and BiNCa3 for thermoelectric devices and alternative energy applications

M. Bilal et al.

COMPUTER PHYSICS COMMUNICATIONS (2014)

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Article Chemistry, Multidisciplinary

Lone pair electrons minimize lattice thermal conductivity

Michele D. Nielsen et al.

ENERGY & ENVIRONMENTAL SCIENCE (2013)

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Article Chemistry, Physical

First-principles study of XNMg3 (X = P, As, Sb and Bi) antiperovskite compounds

K. Amara et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2013)

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Article Physics, Multidisciplinary

Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials

Liping Yu et al.

PHYSICAL REVIEW LETTERS (2012)

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Article Chemistry, Multidisciplinary

Adjustable Zero Thermal Expansion in Antiperovskite Manganese Nitride

Xiaoyan Song et al.

ADVANCED MATERIALS (2011)

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Article Physics, Applied

Near zero temperature coefficient of resistivity in antiperovskite Mn3Ni1-xCuxN

Lei Ding et al.

APPLIED PHYSICS LETTERS (2011)

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Article Physics, Applied

Extremely low temperature coefficient of resistance in antiperovskite Mn3Ag1-xCuxN

K. Takenaka et al.

APPLIED PHYSICS LETTERS (2011)

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Article Computer Science, Interdisciplinary Applications

GIBBS2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

A. Otero-de-la-Roza et al.

COMPUTER PHYSICS COMMUNICATIONS (2011)

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Article Physics, Applied

Structural effects on the lattice thermal conductivity of ternary antimony- and bismuth-containing chalcogenide semiconductors

Eric J. Skoug et al.

APPLIED PHYSICS LETTERS (2010)

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Article Physics, Condensed Matter

FP-APW plus lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr3 (A=As, Sb and Bi) under pressure effect

M. Hichour et al.

PHYSICA B-CONDENSED MATTER (2010)

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Article Materials Science, Multidisciplinary

Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3

M. Moakafi et al.

COMPUTATIONAL MATERIALS SCIENCE (2009)

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Article Physics, Multidisciplinary

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

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Article Physics, Applied

Low-temperature negative thermal expansion of the antiperovskite manganese nitride Mn3CuN codoped with Ge and Si

Rongjin Huang et al.

APPLIED PHYSICS LETTERS (2008)

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Article Physics, Condensed Matter

First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

Tayeb Belaroussi et al.

PHYSICA B-CONDENSED MATTER (2008)

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Article Physics, Multidisciplinary

Intrinsically minimal thermal conductivity in cubic I-V-VI2 semiconductors

D. T. Morelli et al.

PHYSICAL REVIEW LETTERS (2008)

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Article Physics, Applied

Lattice contraction and magnetic and electronic transport properties of Mn3Zn1-xGexN

Ying Sun et al.

APPLIED PHYSICS LETTERS (2007)

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Article Physics, Multidisciplinary

First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3

A. Bouhemadou et al.

PHYSICS LETTERS A (2007)

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Article Physics, Condensed Matter

Elastic properties of MgCNi3 -: a superconducting perovskite

G. Vaitheeswaran et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2007)

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Article Physics, Condensed Matter

Comparing research on the pressure or volume dependence of Gruneisen parameter

Xue-cheng Peng et al.

PHYSICA B-CONDENSED MATTER (2007)

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Review Chemistry, Multidisciplinary

Conjugated polymer-based organic solar cells

Serap Guenes et al.

CHEMICAL REVIEWS (2007)

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Article Computer Science, Interdisciplinary Applications

BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen et al.

COMPUTER PHYSICS COMMUNICATIONS (2006)

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Article Materials Science, Multidisciplinary

More accurate generalized gradient approximation for solids

Zhigang Wu et al.

PHYSICAL REVIEW B (2006)

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Article Physics, Applied

Giant negative thermal expansion in Ge-doped anti-perovskite manganese nitrides

K Takenaka et al.

APPLIED PHYSICS LETTERS (2005)

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Article Chemistry, Inorganic & Nuclear

(Sr3N)E and (Ba3N)E (E = Sb, Bi): Synthesis, crystal structures, and physical properties

F Gabler et al.

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE (2004)

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Review Energy & Fuels

A brief history of the development of organic and polymeric photovoltaics

H Spanggaard et al.

SOLAR ENERGY MATERIALS AND SOLAR CELLS (2004)

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Article Chemistry, Inorganic & Nuclear

Predicted nitrides with an antiperovskite structure

BV Beznosikov

JOURNAL OF STRUCTURAL CHEMISTRY (2003)

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Article Physics, Condensed Matter

New Mg-based antiperovskites PnNMg(3) (Pn = As, Sb)

EO Chi et al.

SOLID STATE COMMUNICATIONS (2002)

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Article Materials Science, Multidisciplinary

Atomistic simulation of SrF2 polymorphs -: art. no. 094107

E Francisco et al.

PHYSICAL REVIEW B (2001)

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Article Physics, Condensed Matter

Nearly zero temperature coefficient of resistivity in antiperovskite compound CuNMn3

EO Chi et al.

SOLID STATE COMMUNICATIONS (2001)

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Computational investigation of inverse perovskite SbPX3 (X = Mg, Ca, and Sr) structured materials with applicability in green energy resources

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