We present the first-principle electronic structure calculation on an amorphous material including many-body corrections within the GW approximation. We show that the inclusion of the local field effects in the exchange-correlation potential is crucial to quantitatively describe amorphous systems and defect states. We show that the mobility gap of amorphous silica coincides with the band gap of quartz, contrary to the traditional picture and the densityfunctional theory results
International audienceThe art of deriving classical potential consists in finding the correct balanc...
International audienceWe have applied first principles method to study the differences in the proper...
Abstract. Defects in disordered (amorphous) semiconductors are discussed, with an emphasis on hydrog...
We present the first-principle electronic structure calculation on an amorphous material including m...
We present the first-principle electronic structure calculation on an amorphous material including m...
We present a first-principles systematic study of the electronic structure of SiO(2) including the c...
We present a first-principles systematic study of the electronic structure of SiO2 including the cry...
Silicon dioxide is a material of particular technological interest for its exceptional combination o...
International audienceWe calculated the electronic and optical properties of intrinsic point defects...
A completely first-principles procedure for the creation of experimentally validated amorphous silic...
We performed a first-principles molecular dynamics study of liquid SiO2 at a temperature of 3500 K, ...
First-principles simulations based on the density functional theory are used in order to generate si...
Using classical and ab initio calculations we demonstrate that extra electrons can be trapped in pur...
Silica (SiO 2) is an abundant material with a wide range of applications. Despite much progress, the...
Accurate microscopic description of the charge-trapping process from semiconductor to defects in the...
International audienceThe art of deriving classical potential consists in finding the correct balanc...
International audienceWe have applied first principles method to study the differences in the proper...
Abstract. Defects in disordered (amorphous) semiconductors are discussed, with an emphasis on hydrog...
We present the first-principle electronic structure calculation on an amorphous material including m...
We present the first-principle electronic structure calculation on an amorphous material including m...
We present a first-principles systematic study of the electronic structure of SiO(2) including the c...
We present a first-principles systematic study of the electronic structure of SiO2 including the cry...
Silicon dioxide is a material of particular technological interest for its exceptional combination o...
International audienceWe calculated the electronic and optical properties of intrinsic point defects...
A completely first-principles procedure for the creation of experimentally validated amorphous silic...
We performed a first-principles molecular dynamics study of liquid SiO2 at a temperature of 3500 K, ...
First-principles simulations based on the density functional theory are used in order to generate si...
Using classical and ab initio calculations we demonstrate that extra electrons can be trapped in pur...
Silica (SiO 2) is an abundant material with a wide range of applications. Despite much progress, the...
Accurate microscopic description of the charge-trapping process from semiconductor to defects in the...
International audienceThe art of deriving classical potential consists in finding the correct balanc...
International audienceWe have applied first principles method to study the differences in the proper...
Abstract. Defects in disordered (amorphous) semiconductors are discussed, with an emphasis on hydrog...