相关论文: A first-principles study of the electronic structu…
We develop a simple model for the formation energies (FEs) of alkali and lkaline earth alanates and boranates, based upon ionic bonding between metal cations and (AlH4)- or (BH4)- anions. The FEs agree well with values obtained from first…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
A-site deficient Ba$_{0.975}$La$_{0.017}$(ZrxTi$_{0.95-x}$)Sn$_{0.05}$O$_3$ (x = 0.05; 0.20) ceramics (BLaZ100xTS) were synthesized using the solid-state reaction. The microstructural study revealed a high density and low porosity in the…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
The present study explores electronic and structural properties, ionization potential (IP), electron affinity (EA), polarizability ({\alpha}), chemical potential (\mu), hardness ({\eta}), softness (S), band gap ({\Delta}E(HOMO-LUMO)) and…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and…
The surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a…
The properties of the mixed system LiBH4 LiCl P2S5 are studied with respect to all-solid-state batteries. The studied material undergoes an amorphization upon heating above 601C, accompanied with increased Li+ conductivity beneficial for…
Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…
We present the results of theoretical investigation on the electronic structure, bonding nature and ground state properties of Th$_2$Al and Th$_2$AlH$_4$ using generalized-gradient-corrected first-principles full-potential…
Ab initio random structure searching with density functional theory was used to determine the zero-temperature structures of atomic metallic hydrogen from 500 GPa to 5 TPa. Including zero point motion in the harmonic approximation, we…
Adiabatic demagnetization refrigeration (ADR) is regaining relevance for the refrigeration to temperatures below 1 K as global helium-3 supply is increasingly strained. While ADR at these temperatures is long established with paramagnetic…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
The dissolution enthalpies of BaCe0.7Ho0.2In0.1O2.85 and BaCe0.7Sm0.2In0.1O2.85 were measured by method of solution calorimetry in 1M hydrochloric acid with adding 0.1 M KI. The obtained data were compared with earlier measured data on…
The structure and dehydration mechanism of the proton conducting oxide Ba$_{2}$In$_{2}$O$_{5}$(H$_{2}$O)$_{x}$ are investigated by means of variable temperature Raman spectroscopy together with inelastic neutron scattering. At room…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…