| Robust half-metallic ferromagnet of quaternary Heusler compounds ZrCoTiZ(Z = Si, Ge, Ga and Al) | 2014/12/01 | English | 76 |
| Ab initio study of the pressure dependence of mechanical and thermodynamic properties of GeB2O4 (B = Mg, Zn and Cd) spinel crystals | 2022/09/01 | English | 57 |
| First principles study of structural and optoelectronic properties of Li based half Heusler alloys | 2018/03/01 | English | 53 |
| Structural, elastic, electronic, magnetic and thermoelectric properties of new quaternary Heusler compounds CoZrMn X ( X =Al, Ga, Ge, In) | 2018/06/01 | English | 52 |
| A DFT study of charge-transfer and opto-electronic properties of some new materials involving carbazole units | 2015/06/01 | English | 46 |
| Half-metallic and thermoelectric properties of Sr2EuReO6 | 2021/09/01 | English | 43 |
| A DFT study of electronic, optical and thermoelectric properties of Ge-halide perovskites CsGeX3 (X=F, Cl and Br) | 2022/06/01 | English | 42 |
| Electronic, optical and thermoelectric properties of the CsMF3 (M= Si or Ge) fluoro-perovskites | 2022/09/01 | English | 41 |
| First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi | 2019/12/01 | English | 39 |
| The first principle study: Electronic and optical properties in Bi2Se3 | 2015/09/01 | English | 38 |
| Electronic, phonon transport and thermoelectric properties of Cs2InAgCl6 from first-principles study | 2019/06/01 | English | 37 |
| First-principle analysis of the structural, mechanical, optical and electronic properties of wollastonite monoclinic polymorph | 2018/03/01 | English | 36 |
| The first principle calculation of structural, electronic, magnetic, elastic, thermal and lattice dynamical properties of fully compensated ferrimagnetic spin-gapless heusler alloy Zr 2 MnGa | 2018/06/01 | English | 36 |
| Study of the structural, mechanical and thermodynamic properties of the new MAX phase compounds (Zr1-xTix)3AlC2 | 2020/06/01 | English | 35 |
| Putting DFT to the trial: First principles pressure dependent analysis on optical properties of cubic perovskite SrZrO3 | 2015/09/01 | English | 34 |
| Novel Laves phase superconductor NbBe 2 : A theoretical investigation | 2016/09/01 | English | 34 |
| Theoretical study of physical properties of Ba3B(Nb,Ta)2O9 (B = Mg, Ca, Sr, Cd, Hg, Zn, Fe, Mn, Ni, Co) perovskites | 2021/12/01 | English | 34 |
| Ab initio study on gas sensing properties of group III (B, Al and Ga) doped graphene | 2016/12/01 | English | 33 |
| First principles study of van der Waals heterobilayers | 2015/03/01 | English | 33 |
| Prediction of robustness of electronic, magnetic and thermoelectric properties under pressure and temperature variation in Co2MnAs alloy | 2019/06/01 | English | 32 |
| Electronic properties of silicon carbide nanotube with Stone Wales defects under uniaxial pressure: A computational study | 2019/06/01 | English | 31 |
| First principles study of single and multi-site transition metal dopant ions in MoS2 monolayer | 2019/12/01 | English | 28 |
| Insight into electronic structure, magnetic, mechanical and thermodynamic properties of double perovskite Ba 2 MgReO 6 : A first-principles investigation | 2018/03/01 | English | 28 |
| Understanding electronic and optical properties of La and Mn co-doped anatase TiO2 | 2016/03/01 | English | 28 |
| First-principles investigation of structural, mechanical, electronic, and thermoelectric properties of Half-Heusler compounds RuVX (X=As, P, and Sb) | 2018/09/01 | English | 27 |
| Breathing subsonic crowdion in Morse lattices | 2017/12/01 | English | 27 |
| Influence of composition, temperature and pressure on the optoelectronic and mechanical properties of InPxSb1-x alloys | 2018/09/01 | English | 26 |
| Temperature dependence of phonons and related crystal properties in InAs, InP and InSb zinc-blende binary compounds | 2018/09/01 | English | 26 |
| Ab-initio calculations for the electronic and magnetic properties of Cr doped ZnTe | 2018/06/01 | English | 25 |
| Mechanical properties of Al x In 1-x Sb ternary alloys under the effect of pressure and temperature | 2018/06/01 | English | 25 |