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Thermodynamic modeling of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr system
Elsevier | 2015|Keywords: First-principles calculations -
Complex Band Structures and Lattice Dynamics of Bi2Te3‐Based Compounds and Solid Solutions
Wiley | 2019|Keywords: first‐principles calculations -
Impurity diffusion coefficients in BCC Nb from first-principles calculations
Elsevier | 2019|Keywords: First-principles calculations -
Room-Temperature Ferromagnetism in Two-Dimensional Fe2Si Nanosheet with Enhanced Spin-Polarization Ratio
American Chemical Society | 2017|Keywords: First-principles calculations -
Defect induced magnetism in monolayer HfSe2: An ab initio study
Elsevier | 2019|Keywords: First-principles calculations -
The formation energy and interaction energy of point defects in ZrC
Elsevier | 2021|Keywords: First-principles calculations -
Substantial role of charge transfer on the diffusion mechanism of interstitial elements in α-titanium: A First-principles study
Elsevier | 2021|Keywords: First-principles calculations -
Spectroscopic and first-principles investigations of iodine species incorporation into ettringite: Implications for iodine migration in cement waste forms
Elsevier | 2019|Keywords: First-principles calculations -
Structural, elastic, electronic and hardness properties of osmium diboride predicted from first principles calculations
Elsevier | 2020|Keywords: First-principles calculations -
Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting
Wiley | 2017|Keywords: first principles calculations -
Interaction of oxygen interstitials with lattice faults in Ti
Elsevier | 2014|Keywords: First principles calculations -
Switchable electric polarization of phosphorene in mixed dimensional van der Waals heterostructure
Elsevier | 2021|Keywords: First-principles calculations -
ω structure in steel: A first-principles study
Elsevier | 2016|Keywords: First-principles calculations -
Effect of Temperature and Pressure on Structural and Magnetic Properties of Strontium-Filled Skutterudites $ SrT_{4} $$ Sb_{12} $: LDA and LSDA Calculations
Online Contents | 2017|Keywords: First-principles calculations -
Comparative Study of Blue Phosphorus–MoTe2/WTe2 van der Waals Heterostructures on Electronic Structures and Band Realignment
Wiley | 2020|Keywords: first-principles calculations -
First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments
Elsevier | 2017|Keywords: First-principles calculations -
Effect of Temperature and Pressure on Structural and Magnetic Properties of Strontium-Filled Skutterudites $ SrT_{4} $$ Sb_{12} $: LDA and LSDA Calculations
Online Contents | 2017|Keywords: First-principles calculations -
Experimental and theoretical approaches for the investigation of proton conductive characteristics of La1-xBaxYbO3-δ
Elsevier | 2018|Keywords: First-principles calculations -
Large half-metallic gaps in the quaternary Heusler alloys CoFeCrZ (Z=Al, Si, Ga, Ge): A first-principles study
Elsevier | 2012|Keywords: First-principles calculations
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