摘要
ClassicalatomisticsimulationsbasedonthelatticedynamicstheoryandtheBorncore-shellmodelareperformedtosystematicallystudythecrystalstructureandthermalpropertiesofhigh-kHf1-xSixO2.Thecoefficientsofthermalexpansion,specificheat,Grneisenparameters,phonondensitiesofstatesandDebyetemperaturesarecalculatedatdifferenttemperaturesandfordifferentSi-dopingconcentrations.WiththeincreaseoftheSi-dopingconcentration,thelatticeconstantdecreases.Atthesametime,boththecoefficientofthermalexpansionandthespecificheatataconstantvolumeofHf1-xSixO2alsodecreases.TheGrneisenparameterisabout0.95attemperatureslessthan100K.ComparedwithSi-dopedHfO2,pureHfO2hasahigherDebyetemperaturewhenthetemperatureislessthan25K,whileithaslowerDebyetemperaturewhenthetemperatureishigherthan50K.Somesimulationresultsfitwellwiththeexperimentaldata.WeexpectthatourresultswillbehelpfulforunderstandingthelocallatticestructureandthermalpropertiesofHf1-xSixO2.
出版日期
2012年07月17日（中国Betway体育网页登陆平台首次上网日期，不代表论文的发表时间）
