4.5 Article

A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies

Related references

Note: Only part of the references are listed.
Article Physics, Applied

Experimental and theoretical studies of Mg-doped ZnO (Mg:ZnO) for optoelectronic applications

M. Khuili et al.

Summary: Thin films of pure and Mg-doped ZnO were successfully fabricated on glass substrates using the sol-gel technique. The films have good crystallinity with a hexagonal wurtzite structure, and the (002) direction is preferred for growth. The surface morphology is homogeneous and compact, and is not significantly affected by Mg doping rate. Mg-doped ZnO exhibits improved electronic and optical properties, but reduced reflectivity and electrical conductivity.

INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2023)

Article Chemistry, Multidisciplinary

Structural, electronic, magnetic and thermoelectric properties of Tl2NbX6 (X = Cl, Br) variant perovskites calculated via density functional theory

Malak Azmat Ali et al.

Summary: This article presents a detailed study of the structural, electronic, magnetic, and thermoelectric properties of two experimentally existing isostructural variant perovskite compounds Tl2NbX6 (X = Cl, Br) using first principles calculations. The stability of the compounds in device applications was verified through tolerance factor and negative formation energies. The calculated structural parameters in the ferromagnetic phase were in close agreement with experimental results. The compounds were found to exhibit half metallic nature, with semiconductor behavior in the spin down states and metallic behavior in the spin up states. The compounds showed potential for use in spintronics and spin Seebeck effect for energy applications based on the calculated thermoelectric parameters.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2023)

Article Chemistry, Multidisciplinary

A theoretical investigation of the lead-free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

Samah Al-Qaisi et al.

Summary: In this study, the theoretical exploration of structural, electronic, optical, thermoelectric, and thermodynamics properties of vacancy-ordered double perovskites Rb2XCl6 (X = Se, Ti) was conducted. The findings showed that Rb2SeCl6 and Rb2TiCl6 are indirect band gap semiconductors with E-g values of 2.95 eV and 2.84 eV respectively. The materials were found to be dynamically and chemically stable, with Rb2SeCl6 exhibiting brittle nature and Rb2TiCl6 exhibiting ductile nature. The study also revealed light absorption from visible to ultraviolet region and moderate thermoelectric properties for practical energy production applications.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2023)

Article Chemistry, Inorganic & Nuclear

First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba4Bi3NaO12

Mohamed Khuili et al.

Summary: In this study, the properties of a new quadruple type perovskite, Ba4Bi3NaO12, were investigated using density functional theory and its approximations GGA and LDA. The calculations showed that the material is ductile, mechanically stable, and a semiconductor with a direct energy gap of 1.98 eV. Additionally, it has high absorption, low reflectivity, and potential as a thermoelectric material for both n- and p-doping regions around the Fermi level.

JOURNAL OF SOLID STATE CHEMISTRY (2023)

Article Physics, Multidisciplinary

First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X = Cl, Br) double perovskites: for renewable energy applications

Debidatta Behera et al.

Summary: In this study, the FP-LAPW technique executed in WIEN2k was used to analyze the structural, mechanical, optoelectronics, and transport characteristics of the double perovskite Rb2InSbX6 (X = Cl, Br). The investigated compounds were found to be stable based on their formation energy, tolerance factor, elastic properties, and phonon dispersion. Electronic characteristics were evaluated using PBE-GGA and mBJ potentials, with anticipated band gaps of 0.97 eV and 0.54 eV for Rb2InSbX6 (X = Cl, Br) respectively. The compounds showed ductile mechanical properties and exhibited positive values of Seebeck's coefficient, indicating their applicability in thermoelectric devices. The studied compounds demonstrated strong absorption and high power factor, making them suitable for thermoelectric and photovoltaic applications.

EUROPEAN PHYSICAL JOURNAL PLUS (2023)

Article Multidisciplinary Sciences

Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results

Vishal Shivhare et al.

Summary: In this study, the intrinsic properties of XTiBr3 (X = Rb, Cs) halide perovskites, including structural, mechanical, electronic, magnetic, thermal, and transport properties, were investigated using density functional theory simulations integrated into Wien2k. The structural stability was evaluated through structural optimizations, indicating that XTiBr3 (X = Rb, Cs) exhibits stable ferromagnetic behavior. The electronic properties were computed using the Generalized Gradient Approximation (GGA) and Trans-Bhala modified Becke Johnson (TB-mBJ) methods, revealing half-metallic behavior with metallic spin-up and semiconducting spin-down channels. The spin-polarized band structures showed a net magnetism of 2 mu B, demonstrating potential applications in spintronics. Additionally, mechanical stability and dynamical stability were characterized, and the transport and thermal properties were predicted.

SCIENTIFIC REPORTS (2023)

Article Chemistry, Physical

First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI6

Saveer Ahmad Khandy et al.

Summary: In this study, the structural stability, elastic constants, electronic structures, and transport properties of Cs2GeMnI6 and Cs2GeNiI6 double perovskite structures were investigated using Density Functional Theory (DFT) and quantum mechanical calculations. The results showed promising properties for potential applications in spin-based and thermoelectric technologies.

JOURNAL OF ALLOYS AND COMPOUNDS (2023)

Article Materials Science, Multidisciplinary

The narrow band bap double perovskites X2CuInCl6 (X = K, Rb, Cs) for optoelectronics, and thermoelectric applications

M. G. B. Ashiq et al.

Summary: This article comprehensively addresses the mechanical, optoelectronic, and transport characteristics of X2CuInCl6 (X = K, Rb, Cs) using density functional theory. The results show that these double perovskites have narrow band gaps, making them suitable for infrared detectors and optoelectronic devices operating with visible and IR light. Additionally, their ultralow lattice vibration and large ZT values increase their importance for thermoelectric generators.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2023)

Article Physics, Condensed Matter

DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6

M. Caid et al.

Summary: Lead-free halide double perovskite Cs2CdZnCl6 is a mechanically stable compound with a direct semiconductor band gap of 1.43 eV. It exhibits significant photoresponse in the ultraviolet light region and shows potential for optoelectronic applications. The findings suggest that Cs2CdZnCl6 is a promising material in terms of its optoelectronic properties.

SOLID STATE COMMUNICATIONS (2023)

Article Chemistry, Inorganic & Nuclear

Predicted double perovskite material Ca2ZrTiO6 with enhanced n-type thermoelectric performance

Altaf Ur Rahman et al.

Summary: By using first-principles calculations, the electronic and thermoelectric properties of perovskites and double perovskite under different strain conditions were studied, revealing that the double perovskite Ca2ZrTiO6 exhibited improved thermoelectric properties under certain strains.

JOURNAL OF SOLID STATE CHEMISTRY (2022)

Article Physics, Applied

Theoretical Insight into the Stability, Magneto-electronic and Thermoelectric Properties of XCrSb (X: Fe, Ni) Half-Heusler Alloys and Their Superlattices

Y. Rached et al.

Summary: Using density functional theory, this study investigates the properties of XCrSb half-Heusler alloys and FeCrSb/NiCrSb superlattice, including structure, elasticity, electronic, magnetic, and thermoelectric properties. The results suggest that these materials exhibit half-metallic behavior and have potential applications in thermospintronic devices.

JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM (2022)

Article Materials Science, Multidisciplinary

First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies

Samah Al-Qaisi et al.

Summary: The physical properties of the Ba2NaIO6 double perovskite were investigated using computational methods, revealing it to be a direct bandgap semiconductor suitable for optoelectronic devices and thermoelectric applications at the Brillouin zone center.

MATERIALS CHEMISTRY AND PHYSICS (2022)

Article Materials Science, Multidisciplinary

Efficient broadband near-infrared phosphor Sr2ScSbO6:Cr3+ for solar-like lighting

Meng Zhao et al.

Summary: A new broadband NIR phosphor Sr2ScSbO6:Cr3+ has been developed, showing high luminescence efficiency and thermal stability for potential use in solar-like lighting applications.

SCIENCE CHINA-MATERIALS (2022)

Article Materials Science, Ceramics

Thermoelectric properties of different polymorphs of gallium phosphide; A first-principles study

Bakhtiar Ul Haq et al.

Summary: The study provides a detailed analysis of the thermoelectric properties of different polymorphs of gallium phosphide, highlighting the superior electrical conductivity and power factors for n-type doping compared to p-type. Additionally, it shows that p-type doping enhances Seebeck coefficients and lowers thermal conductivity, leading to an increased figure-of-merit (zT) by holes rather than electrons.

CERAMICS INTERNATIONAL (2022)

Article Materials Science, Ceramics

Structural, dielectric, electrical and optical properties of Li/Fe modified barium tungstate double perovskite for electronic devices

S. Mishra et al.

Summary: In this study, the synthesis and characterization of Li/Fe modified barium tungstate BaWO4 double perovskite were reported. The material exhibited tetragonal symmetry with good dispersion and electrical properties. The frequency and temperature dependence of the material's capacitive and resistive characteristics showed dielectric dispersion, relaxation, and non-Debye type of conduction mechanism. The material also had semiconductor nature, suitable energy bandgap, and stability, making it potentially useful for thermistor-related and optoelectronic devices.

CERAMICS INTERNATIONAL (2022)

Article Materials Science, Ceramics

Half metallic ferroamgnetism, and transport properties of vacancy ordered double perovskites Rb2(Os/Ir)X6 (X = Cl, Br) for spintronic applications

Ghulam M. Mustafa et al.

Summary: This study investigates the influence of 5d electrons on the magnetic characteristics of Rb-2(Os/Ir)Cl/Br-6. The results show that the material exhibits half-metallic ferromagnetic properties, and the thermoelectric behaviors were also studied using computational methods.

CERAMICS INTERNATIONAL (2022)

Article Energy & Fuels

Theoretical investigation of physical properties of Sr2XNbO6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

Anam Hanif et al.

Summary: The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides have been studied using density functional theory. The results show that Sr2LaNbO6 and Sr2LuNbO6 have potential applications in thermoelectric and optoelectronic fields, with Sr2LuNbO6 being more promising.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2022)

Article Physics, Condensed Matter

Theoretical investigation of X2NaIO6 (X=Pb,Sr) double perovskites for thermoelectric and optoelectronic applications

Asima Aziz et al.

Summary: The full-potential linearized augmented plane wave (FP-LAPW) method was used to evaluate the structural, optical, electronic, and thermoelectric (TE) characteristics of X2NaIO6 (X = Pb, Sr) cubic double perovskite oxides. The results suggest their potential application in thermoelectric and optoelectronic devices.

PHYSICA B-CONDENSED MATTER (2022)

Article Physics, Condensed Matter

Tuning of the structural, morphological, dielectric, and magnetoresistance properties of Gd2NiMnO6 double perovskite by Ca doping

Nazima Nazir et al.

Summary: The effect of replacing Gadolinium with Calcium in site A of the Gd2NiMnO6 perovskite on the structural, dielectric, morphological, and magnetoresistance properties was examined. The results showed that doping with Calcium led to reduction in grain size, enhancement in dielectric constant, and negligible effect on magnetoresistance. However, the resistivity was significantly increased.

PHYSICA B-CONDENSED MATTER (2022)

Article Multidisciplinary Sciences

DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure

Saveer Ahmad Khandy et al.

Summary: This research provides a detailed analysis of experimentally synthesized perovskite structure Ba2ErNbO6 and its related material Ba2TmNbO6 using density functional theory. The study establishes the structural stability, dynamical properties, and electronic structures of these materials. It confirms the half-metallic nature and suitable ductile characteristics of these materials, suggesting their potential applications in spintronics, thermoelectrics, nanoengineering, and radioisotope generators.

SCIENTIFIC REPORTS (2022)

Article Chemistry, Physical

Anisotropic Chalcogenide Perovskite CaZrS3: A Promising Thermoelectric Material

Xiefei Song et al.

Summary: This study demonstrates that orthorhombic CaZrS3 perovskite is a promising thermoelectric material with excellent thermal stability and anisotropic properties. It shows superior electrical and thermal conductivities, resulting in high thermoelectric conversion efficiency.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

Article Chemistry, Multidisciplinary

Room temperature ferromagnetism and thermoelectric behavior of calcium based spinel chalcogenides CaZ2S4 (Z = Ti, V, Cr, Fe) for spintronic applications

Q. Mahmood et al.

Summary: The electronic, magnetic, and thermoelectric properties of CaZ(2)S(4) (Z = Ti, V, Cr, Fe) have been comprehensively explored. The stability of the ferromagnetic state has been confirmed by optimizing structures and calculating the enthalpy of formation. The study shows that these compounds exhibit half metallic ferromagnetism and high spin polarization. The thermoelectric properties of the compounds have also been studied.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2022)

Article Physics, Multidisciplinary

Study of lead-free vacancy ordered double perovskites Cs2TeX6 (X = Cl, Br, I) for solar cells, and renewable energy

Hind Albalawi et al.

Summary: In this study, the electronic, optical, mechanical, and transport properties of Cs2TeX6 (X = Cl, Br, I) double perovskites were investigated using density functional theory (DFT). The results showed that these materials have potential applications in solar cells and remote sensing devices due to their tunable optical properties and favorable transport characteristics. The findings from this study provide valuable insights for the development of solar cell and renewable energy technologies.

PHYSICA SCRIPTA (2022)

Article Physics, Multidisciplinary

Tuning of band gap by anion variation of Ga2TiX6 (X = Cl, Br, I) for solar cells and renewable energy

Tahani Al-Muhimeed et al.

Summary: This article investigates the optical and thermoelectric characteristics of Ga2TiX6 (X = Cl, Br, I) and reveals that Ga2TiI6 has an excellent absorption band in the entire visible region, making it suitable for solar cells. The potential of the investigated materials for thermoelectric applications is highlighted by calculating the figure of merit.

PHYSICA SCRIPTA (2022)

Article Engineering, Electrical & Electronic

First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

Samah Al-Qaisi et al.

Summary: Investigations into stable lead-free double perovskites have revealed that Na2CuMCl6 (M = Bi, Sb) possess excellent optoelectronic performance and stability, indicating high potential for optoelectronic applications. The materials exhibit a small bandgap semiconductor behavior with a figure of merit (ZT) near unity, suggesting effectiveness in thermoelectric technology.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2022)

Article Physics, Condensed Matter

First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6

Samah Al-Qaisi et al.

Summary: This study presents a computational analysis of Ba2YBiO6 double perovskite, showing its potential for UV and visible-light optoelectronic devices, as well as thermoelectric applications.

MICRO AND NANOSTRUCTURES (2022)

Article Chemistry, Physical

Electronic, magnetic, optical and transport properties of wurtzite-GaN doped with rare earth (RE = Pm, Sm, and Eu): First principles approach

E. Maskar et al.

Summary: The impact of rare-earth element doping on the electronic, magnetic, optical and transport properties of GaN material was studied, revealing that doped compounds exhibit half-metallic ferromagnet behavior and some exhibit dilute magnetic semiconducting behavior. Optical absorption was significantly enhanced for the doped materials, leading to improved electrical conductivity.

SURFACES AND INTERFACES (2021)

Article Materials Science, Multidisciplinary

First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Samah Al-Qaisi et al.

Summary: The lead-free double perovskite halides Cs2LiYX6 (X = Br, I) were found to have lattice constants in agreement with experimental and theoretical results, wide and direct band gaps at the T-point, and optical parameters suitable for ultraviolet high-frequency device applications.

MATERIALS CHEMISTRY AND PHYSICS (2021)

Article Chemistry, Physical

Tailoring of band gap to tune the optical and thermoelectric properties of Sr1-xBaxSnO3 stannates for clean energy; probed by DFT

Umm-e-Hani et al.

Summary: Theoretical study of perovskite stannates Sr1-xBaxSnO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0) reveals that doping of Ba can change the band gap type and energy band structure, especially with direct band gaps at x = 0.25 and 0.75, suitable for solar cell applications. The optical properties are favorable for solar cells.

CHEMICAL PHYSICS (2021)

Article Energy & Fuels

Optoelectronic and transport properties of Rb/Cs2TeI6 defective perovskites for green energy applications

Malak Azmat Ali et al.

Summary: Lead content in perovskite solar cells and other applications is toxic for human health and environment, prompting the search for alternate materials. The physical properties of Rb/Cs2TeI6 defective perovskites were found to be stable and suitable for solar cell and thermoelectric applications, with high figure of merit confirming their efficiency in thermoelectric materials.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

Article Chemistry, Multidisciplinary

First-principles investigations of ZnO monolayers derived from zinc-blende and 5-5 phases for advanced thermoelectric applications

Bakhtiar Ul Haq et al.

Summary: This study investigates the thermoelectric response of two novel 2D polymorphs of ZnO under first-principles calculations, revealing that p-type doping significantly enhances the thermoelectric power factor (PF) and shows great potential, especially in the case of the ZnO(5-5) monolayer.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2021)

Article Chemistry, Physical

Tailoring electronic structure of perovskite cathode for proton-conducting solid oxide fuel cells with high performance

Xi Xu et al.

Summary: The study demonstrates that tailoring the electronic structure of perovskite oxide with Mo-doping leads to improvements in cathode materials for proton-conducting solid oxide fuel cells. The Mo-doping changes the electronic structure of the oxide, making the metal-oxygen bond less strong and the surface more active towards oxygen reduction, resulting in more feasible oxygen vacancy formation critical for protonation. The electric field induced by Mo-doping provides an additional driving force for proton movement, accelerating proton migration in the oxide and improving cathode performance.

JOURNAL OF POWER SOURCES (2021)

Article Materials Science, Multidisciplinary

Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X = Cl, Br): Route towards spintronics and energy harvesting technologies

Saveer Ahmad Khandy et al.

Summary: The study explores the properties of Cs2GeMnX6 (X = Cl, Br) halide semiconductors using spin-polarized Density Functional Theory (DFT) and a Boltzmann transport scheme, revealing potential applications in spintronics and thermoelectric energy harvesting technologies. The alloys exhibit a preference for cubic crystalline geometry, semiconducting band profiles, and promising ferromagnetic characteristics, suggesting a promising route for spintronics research.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2021)

Article Energy & Fuels

Insight view of double perovskites Ba2XNbO6 (X = Ho,Yb) for spintronics and thermoelectric applications

Saveer Ahmad Khandy et al.

Summary: This study provides a theoretical overview of Ba2XNbO6 (X = Ho, Yb) alloys, including their structural chemistry, electronic structure, spin polarization, and phonon dispersions. The results suggest potential applications of these alloys in spintronics and thermoelectric progressive technologies.

INTERNATIONAL JOURNAL OF ENERGY RESEARCH (2021)

Review Chemistry, Physical

Metal Halide Perovskites as Emerging Thermoelectric Materials

Sile Hu et al.

Summary: This review highlights the potential of metal halide perovskites as cost-effective thermoelectric materials, focusing on organic-inorganic hybrid perovskites and low-dimensional analogues. It discusses the challenges in accurate measurement methods for perovskites and outlines strategies to address the gap between theoretical and experimental values in metal halide perovskite thermoelectrics.

ACS ENERGY LETTERS (2021)

Article Engineering, Electrical & Electronic

Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

Samah Al-Qaisi et al.

Summary: In this study, computational investigations on MgLu2X4 (X = S, Se) spinel compounds were conducted, revealing their structural, electronic, optical, and thermoelectric properties. The compounds were found to be suitable for optoelectronic applications across a wide range of wavelengths, and demonstrated remarkable thermoelectric response within a workable temperature range.

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING (2021)

Article Materials Science, Multidisciplinary

A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

Samah Al-Qaisi et al.

MATERIALS CHEMISTRY AND PHYSICS (2020)

Proceedings Paper Physics, Condensed Matter

Forecasting Electronic-Band Structure and Magnetism in Complex Double Perovskite Ba2CdReO6

Saveer Ahmad Khandy et al.

DAE SOLID STATE PHYSICS SYMPOSIUM 2019 (2020)

Article Materials Science, Multidisciplinary

Probing of Optoelectronic and Transport Properties of Zinc Based ZnY2X4(X = S, Se) Spinels for Renewable Energy

Thamraa Alshahrani et al.

ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY (2020)

Article Materials Science, Multidisciplinary

Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr2CrTaO6: First principle Study

S. Haid et al.

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS (2019)

Article Chemistry, Inorganic & Nuclear

Synthesis and crystal structure of Sr3Bi2O6 and structural change in the strontium-bismuth-oxide system

Yanquan Yang et al.

DALTON TRANSACTIONS (2018)

Article Chemistry, Physical

Electronic and thermoelectric properties of the layered BaFAgCh (Ch = S, Se and Te): First-principles study

K. Boudiaf et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2018)

Article Engineering, Electrical & Electronic

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

Khursheed Ahmad Parrey et al.

JOURNAL OF ELECTRONIC MATERIALS (2018)

Article Materials Science, Multidisciplinary

A first-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN)

Rafique Muhammad et al.

JOURNAL OF MATERIALS CHEMISTRY C (2017)

Article Materials Science, Multidisciplinary

Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

Samah Al-Qaisi et al.

RESULTS IN PHYSICS (2017)

Article Engineering, Electrical & Electronic

Synthesis and characterization of Sr2TiMO6 (M = Fe,Co) double perovskites for high temperature thermoelectric applications

Pinku Roy et al.

INTEGRATED FERROELECTRICS (2016)

Article Crystallography

Electronic, structural and magnetic properties of TbO under pressure: FP-LAPW study

Samah Al-Qaisi et al.

PHASE TRANSITIONS (2016)

Article Materials Science, Multidisciplinary

Thermal stability and elastic properties of Mg2X (X = Si, Ge, Sn, Pb) phases from first-principle calculations

Dianwu Zhou et al.

COMPUTATIONAL MATERIALS SCIENCE (2012)

Article Spectroscopy

Absorption and photoconductivity spectra of Ag2GeS3 crystal: Experiment and theory

Ali Hussain Reshak et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)

Article Physics, Multidisciplinary

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

Fabien Tran et al.

PHYSICAL REVIEW LETTERS (2009)

Article Computer Science, Interdisciplinary Applications

BoltzTraP. A code for calculating band-structure dependent quantities

Georg K. H. Madsen et al.

COMPUTER PHYSICS COMMUNICATIONS (2006)

Article Physics, Condensed Matter

Calculated elastic properties of M2AlC (M = Ti, V, Cr, Nb and Ta)

ZM Sun et al.

SOLID STATE COMMUNICATIONS (2004)

Article Physics, Condensed Matter

Debye temperature of cubic crystals

C Jasiukiewicz et al.

SOLID STATE COMMUNICATIONS (2003)

Article Computer Science, Interdisciplinary Applications

Electronic structure calculations of solids using the WIEN2k package for material sciences

K Schwarz et al.

COMPUTER PHYSICS COMMUNICATIONS (2002)

Article Chemistry, Inorganic & Nuclear

Synthesis and crystal structure of Sr2ScBiO6

PE Kazin et al.

JOURNAL OF SOLID STATE CHEMISTRY (2001)

Article Materials Science, Multidisciplinary

Efficient linearization of the augmented plane-wave method -: art. no. 195134

GKH Madsen et al.

PHYSICAL REVIEW B (2001)

Article Materials Science, Multidisciplinary

Phase relations in the Bi-(Pb)-Sr-Ca-Cu-Sc-O system

PE Kazin et al.

INORGANIC MATERIALS (2001)

Article Physics, Condensed Matter

Electronic and elastic properties of the light actinide tellurides

P Wachter et al.

PHYSICA B (2001)