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Ish: Sulfur substitution in BaZrO3 perovskite: A first-principles study of bandgap tuning for photovoltaic applications
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi, Stefano Baroni, Nicola Bonini +30
MaqolaOchiq kirish200928 iqtibosABIHybrid functionals based on a screened Coulomb potential
Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof
Maqola200312 iqtibosABIPhonons and related crystal properties from density-functional perturbation theory
Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso +1
MaqolaOchiq kirish200110 iqtibosABIAdvanced capabilities for materials modelling with Quantum ESPRESSO
Paolo Giannozzi, O Andreussi, T Brumme +47
MaqolaOchiq kirish201710 iqtibosABIElastic constants versus melting temperature in metals
M. E. Fine, L.D. Brown, H.L. Marcus
Maqola19847 iqtibosABIUeber die Beziehung zwischen den beiden Elasticitätsconstanten isotroper Körper
MaqolaOchiq kirish18894 iqtibosABILead-Free Double Perovskites: A Review of the Structural, Optoelectronic, Mechanical, and Thermoelectric Properties Derived from First-Principles Calculations, and Materials Design Applicable for Pedagogical Purposes
David O. Obada, Shittu B. Akinpelu, Simeon A. Abolade +4
Sharh maqolaOchiq kirish20243 iqtibosABITuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications
Md. Safin Alam, Md Saiduzzaman, Arpon Biswas +3
MaqolaOchiq kirish20223 iqtibosABIAb initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
Muhammad Waqas Qureshi, Xinxin Ma, Guangze Tang +1
MaqolaOchiq kirish20213 iqtibosABIModeling hardness of polycrystalline materials and bulk metallic glasses
Xing‐Qiu Chen, Haiyang Niu, Dianzhong Li +1
Maqola20113 iqtibosABI