Ara
Toplam kayıt 8, listelenen: 1-8
Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties
(2018)
Results of ab-initio density-functional theory calculations within the generalized gradient approximation (GGA-PBE) of structural and mechanical properties of cubic zirconia and yttria-stabilized zirconia (YSZ) with yttria ...
Two-dimensional $Ti_2C$ monolayer (MXene): surface functionalization, induced metal, semiconductor transition
(2019)
Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lotof attention because of their tunable electronic and magnetic properties depending on surface functionalization. In ...
NPT simulation and hypernetted-chain calculations of SrCl 2
(2013)
Transition to fast-ion conducting phase and liquid phase of SrCl2 was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ...
Modified Li Chains As Atomic Switches
(2013-09-06)
We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green’s function level, to systematically study impurity effects ...
Modeling Superionic Behavior of Plutonium Dioxide
(Walter De Gruyter Gmbh, 2016)
The Bredig transition to the superionic phase indicated with the.-peak in C-p was highly expected for plutonium dioxide (PuO2) as other actinide dioxides. However, least-square fit and local smoothing techniques applied ...
Thermophysical Properties of α-Pu2O3: A New Potential Model
(2013)
?-Pu2O3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu2O3 and PuO2 which are in the form of layers one on another [1]. Here we have ...
Phase-dependent electronic and magnetic properties of Ti2C monolayers
(Amer Inst Physics, 2020)
Achieving tunable magnetism in low-dimensions is an essential step to realize novel spintronic applications. In this manner, two-dimensional transition metal carbides/nitrides (MXenes) with intrinsic magnetism have attracted ...
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study
(Elsevier, 2021)
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles ...