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Inthisworkweinvestigatetheequationsofstate(EOS)ofPbinthethreecrystalstructuresbymeansoftheDFTformalismwithaplane-wavepseudopotentialapproach.Both,scalarrelativisticandfullyrelativisticpseudopotentialshavebeenused.OuraimistoprovidereliableEOSisothermsforPbcoveringwiderangesofpressureandtemperatureconditions.Thermaleffectsonthestaticenergy-volumecurvesoffcc,hcpandbccstructureshavebeenevaluatedbyusinganon-empiricalDebyemodel.Inaddition,anempiricalenergycorrectionisintroducedtocheckthequalityofthecalculatedisotherms,andtoextendpressureandtemperatureintervals
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Inthisworkweinvestigatetheequationsofstate(EOS)ofPbinthethreecrystalstructuresbymeansoftheDFTformalismwithaplane-wavepseudopotentialapproach.Both,scalarrelativisticandfullyrelativisticpseudopotentialshavebeenused.OuraimistoprovidereliableEOSisothermsforPbcoveringwiderangesofpressureandtemperatureconditions.Thermaleffectsonthestaticenergy-volumecurvesoffcc,hcpandbccstructureshavebeenevaluatedbyusinganon-empiricalDebyemodel.Inaddition,anempiricalenergycorrectionisintroducedtocheckthequalityofthecalculatedisotherms,andtoextendpressureandtemperatureintervals
Jm menendez poster - EHPRG 49
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Ne jesucristo, conversión, Reino de Dios...
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