The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studied by first-principles molecular dynamics simulations in the framework of density functional theory. Previous experiments are accurately reproduced, including the presence of a well-defined LDA-HDA transition above 8 GPa. The LDA-HDA density increase is found to be about 14%. Pair and bond-angle distributions are obtained in the 0-16 GPa pressure range and allowed us a detailed analysis of the transition. The local fourfold coordination is transformed in an average HDA sixfold coordination associated with different local geometries as confirmed by coordination number analysis and shape of the bond-angle distributions
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studi...
The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studi...
In this paper we present the study of the modifications of structural propertiesof a-Ge due to the a...
In this paper we present the study of the modifications of structural propertiesof a-Ge due to the a...
In this paper we present the study of the modifications of structural propertiesof a-Ge due to the a...
The atomic structure of a germanium doped phosphorous selenide glass of composition Ge2.8P57.7Se39.5...
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous german...
The atomic structure of a germanium doped phosphorous selenide glass of composition Ge2.8P57.7Se39.5...
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous german...
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous german...
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studi...
The low-density (LDA) to high-density (HDA) transformation in amorphous Ge at high pressure is studi...
In this paper we present the study of the modifications of structural propertiesof a-Ge due to the a...
In this paper we present the study of the modifications of structural propertiesof a-Ge due to the a...
In this paper we present the study of the modifications of structural propertiesof a-Ge due to the a...
The atomic structure of a germanium doped phosphorous selenide glass of composition Ge2.8P57.7Se39.5...
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous german...
The atomic structure of a germanium doped phosphorous selenide glass of composition Ge2.8P57.7Se39.5...
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous german...
We employ ab-initio molecular dynamics simulations to study the atomic structure of amorphous german...
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
Amorphous germanium (a-Ge) structure is known to show a complex behavior upon pressurization. Here a...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...
A series of Ab-initio molecular simulations oriented to get a first qualitative picture have been pe...